N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C196H153N25O19S4 — CID 159080327

IUPACN-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccccc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4cccnc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc(-c4cccnc4)c3)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.COc1ncccc1-c1cccc(-c2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)c1
InChIInChI=1S/C34H28N4O3S.C33H27N5O4.C33H25N3O3S.C32H25N5O3.2C32H24N4O3S/c1-33(20-34(38(40)41)27-14-4-2-12-25(27)30(33)26-13-3-5-15-28(26)34)31(39)37-32-36-29(19-42-32)24-11-7-10-23(17-24)22-9-6-8-21(16-22)18-35;1-32(19-33(38(40)41)25-14-5-3-11-23(25)28(32)24-12-4-6-15-26(24)33)30(39)37-31-35-18-27(36-31)21-10-7-9-20(17-21)22-13-8-16-34-29(22)42-2;1-32(20-33(36(38)39)26-16-7-5-14-24(26)29(32)25-15-6-8-17-27(25)33)30(37)35-31-34-28(19-40-31)23-13-9-12-22(18-23)21-10-3-2-4-11-21;1-31(19-32(37(39)40)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(38)36-30-34-18-27(35-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(37)35-30-34-27(18-40-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-11-4-2-9-23(25)28(31)24-10-3-5-12-26(24)32)29(37)35-30-34-27(18-40-30)22-8-6-7-21(17-22)20-13-15-33-16-14-20/h2-17,19,30H,18,20,35H2,1H3,(H,36,37,39);3-18,28H,19H2,1-2H3,(H2,35,36,37,39);2-19,29H,20H2,1H3,(H,34,35,37);2-18,28H,19H2,1H3,(H2,34,35,36,38);2*2-18,28H,19H2,1H3,(H,34,35,37)
InChIKeyKATUWFLSPIYQRM-UHFFFAOYSA-N
MW3290.80 g/mol
LogP40.53
Rot. Bonds32

About N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 159080327) has the molecular formula C196H153N25O19S4 and a molecular weight of 3290.80 g/mol. Its IUPAC name is N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID159080327
Molecular FormulaC196H153N25O19S4
Molecular Weight3290.80 g/mol
Exact Mass3288.07
IUPAC NameN-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccccc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4cccnc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc(-c4cccnc4)c3)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.COc1ncccc1-c1cccc(-c2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)c1
InChIInChI=1S/C34H28N4O3S.C33H27N5O4.C33H25N3O3S.C32H25N5O3.2C32H24N4O3S/c1-33(20-34(38(40)41)27-14-4-2-12-25(27)30(33)26-13-3-5-15-28(26)34)31(39)37-32-36-29(19-42-32)24-11-7-10-23(17-24)22-9-6-8-21(16-22)18-35;1-32(19-33(38(40)41)25-14-5-3-11-23(25)28(32)24-12-4-6-15-26(24)33)30(39)37-31-35-18-27(36-31)21-10-7-9-20(17-21)22-13-8-16-34-29(22)42-2;1-32(20-33(36(38)39)26-16-7-5-14-24(26)29(32)25-15-6-8-17-27(25)33)30(37)35-31-34-28(19-40-31)23-13-9-12-22(18-23)21-10-3-2-4-11-21;1-31(19-32(37(39)40)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(38)36-30-34-18-27(35-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(37)35-30-34-27(18-40-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-11-4-2-9-23(25)28(31)24-10-3-5-12-26(24)32)29(37)35-30-34-27(18-40-30)22-8-6-7-21(17-22)20-13-15-33-16-14-20/h2-17,19,30H,18,20,35H2,1H3,(H,36,37,39);3-18,28H,19H2,1-2H3,(H2,35,36,37,39);2-19,29H,20H2,1H3,(H,34,35,37);2-18,28H,19H2,1H3,(H2,34,35,36,38);2*2-18,28H,19H2,1H3,(H,34,35,37)
InChIKeyKATUWFLSPIYQRM-UHFFFAOYSA-N
XLogP40.53
TPSA629.17 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003290.80
LogP ≤ 540.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 159080327) is N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccccc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4cccnc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc(-c4cccnc4)c3)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.COc1ncccc1-c1cccc(-c2cnc(NC(=O)C3(C)CC4([N+](=O)[O-])c5ccccc5C3c3ccccc34)[nH]2)c1.
What is the InChIKey of N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is KATUWFLSPIYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3S.C33H27N5O4.C33H25N3O3S.C32H25N5O3.2C32H24N4O3S/c1-33(20-34(38(40)41)27-14-4-2-12-25(27)30(33)26-13-3-5-15-28(26)34)31(39)37-32-36-29(19-42-32)24-11-7-10-23(17-24)22-9-6-8-21(16-22)18-35;1-32(19-33(38(40)41)25-14-5-3-11-23(25)28(32)24-12-4-6-15-26(24)33)30(39)37-31-35-18-27(36-31)21-10-7-9-20(17-21)22-13-8-16-34-29(22)42-2;1-32(20-33(36(38)39)26-16-7-5-14-24(26)29(32)25-15-6-8-17-27(25)33)30(37)35-31-34-28(19-40-31)23-13-9-12-22(18-23)21-10-3-2-4-11-21;1-31(19-32(37(39)40)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(38)36-30-34-18-27(35-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-13-4-2-11-23(25)28(31)24-12-3-5-14-26(24)32)29(37)35-30-34-27(18-40-30)21-9-6-8-20(16-21)22-10-7-15-33-17-22;1-31(19-32(36(38)39)25-11-4-2-9-23(25)28(31)24-10-3-5-12-26(24)32)29(37)35-30-34-27(18-40-30)22-8-6-7-21(17-22)20-13-15-33-16-14-20/h2-17,19,30H,18,20,35H2,1H3,(H,36,37,39);3-18,28H,19H2,1-2H3,(H2,35,36,37,39);2-19,29H,20H2,1H3,(H,34,35,37);2-18,28H,19H2,1H3,(H2,34,35,36,38);2*2-18,28H,19H2,1H3,(H,34,35,37).
What are the key properties of N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 3290.80 g/mol, XLogP of 40.53, 32 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;N-[5-[3-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[5-(3-pyridin-3-ylphenyl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide;15-methyl-8-nitro-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 159080327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).