(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

C144H122Cl6N36O24 — CID 158074415

IUPAC(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
SMILESCC(=O)c1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H27ClN8O6.C30H26ClN7O5.C28H23Cl2N7O4.C28H23ClN8O6.C28H23ClN6O3/c1-30(2)16-37(26(41)11-6-19-13-20(31)7-10-24(19)38-17-33-35-36-38)27(23-14-22(39(43)44)15-32-28(23)30)25(40)12-18-4-8-21(9-5-18)34-29(42)45-3;1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(38(42)43)15-32-29(24)30(2,3)16-36(28)27(41)11-8-21-13-22(31)9-10-25(21)37-17-33-34-35-37;1-41-28(40)32-20-6-2-17(3-7-20)14-24(38)27-21-8-10-25(30)33-22(21)12-13-36(27)26(39)11-4-18-15-19(29)5-9-23(18)37-16-31-34-35-37;1-43-28(40)32-20-6-2-17(3-7-20)12-25(38)27-22-14-21(37(41)42)15-30-23(22)10-11-35(27)26(39)9-4-18-13-19(29)5-8-24(18)36-16-31-33-34-36;1-18(36)20-6-4-19(5-7-20)15-26(37)28-23-3-2-13-30-24(23)12-14-34(28)27(38)11-8-21-16-22(29)9-10-25(21)35-17-31-32-33-35/h4-11,13-15,17,27H,12,16H2,1-3H3,(H,34,42);4-11,13-15,17,28H,12,16H2,1-3H3;2-11,15-16,27H,12-14H2,1H3,(H,32,40);2-9,13-16,27H,10-12H2,1H3,(H,32,40);2-11,13,16-17,28H,12,14-15H2,1H3/b11-6+;11-8+;11-4+;9-4+;11-8+
InChIKeyFMERTXIUJOILKU-JACIPJJKSA-N
MW2953.51 g/mol
LogP21.10
Rot. Bonds38

About (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 158074415) has the molecular formula C144H122Cl6N36O24 and a molecular weight of 2953.51 g/mol. Its IUPAC name is (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Name(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID158074415
Molecular FormulaC144H122Cl6N36O24
Molecular Weight2953.51 g/mol
Exact Mass2948.76
IUPAC Name(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
SMILESCC(=O)c1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H27ClN8O6.C30H26ClN7O5.C28H23Cl2N7O4.C28H23ClN8O6.C28H23ClN6O3/c1-30(2)16-37(26(41)11-6-19-13-20(31)7-10-24(19)38-17-33-35-36-38)27(23-14-22(39(43)44)15-32-28(23)30)25(40)12-18-4-8-21(9-5-18)34-29(42)45-3;1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(38(42)43)15-32-29(24)30(2,3)16-36(28)27(41)11-8-21-13-22(31)9-10-25(21)37-17-33-34-35-37;1-41-28(40)32-20-6-2-17(3-7-20)14-24(38)27-21-8-10-25(30)33-22(21)12-13-36(27)26(39)11-4-18-15-19(29)5-9-23(18)37-16-31-34-35-37;1-43-28(40)32-20-6-2-17(3-7-20)12-25(38)27-22-14-21(37(41)42)15-30-23(22)10-11-35(27)26(39)9-4-18-13-19(29)5-8-24(18)36-16-31-33-34-36;1-18(36)20-6-4-19(5-7-20)15-26(37)28-23-3-2-13-30-24(23)12-14-34(28)27(38)11-8-21-16-22(29)9-10-25(21)35-17-31-32-33-35/h4-11,13-15,17,27H,12,16H2,1-3H3,(H,34,42);4-11,13-15,17,28H,12,16H2,1-3H3;2-11,15-16,27H,12-14H2,1H3,(H,32,40);2-9,13-16,27H,10-12H2,1H3,(H,32,40);2-11,13,16-17,28H,12,14-15H2,1H3/b11-6+;11-8+;11-4+;9-4+;11-8+
InChIKeyFMERTXIUJOILKU-JACIPJJKSA-N
XLogP21.10
TPSA747.90 Ų
H-Bond Donors3
H-Bond Acceptors49
Rotatable Bonds38
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002953.51
LogP ≤ 521.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
CID 148006731
methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
CID 148130581
1-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-methylbutan-2-one;N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[3-amino-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
CID 158838799
(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid
CID 159374754

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (CID 158074415) is (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is CC(=O)c1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3cc([N+](=O)[O-])cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is FMERTXIUJOILKU-JACIPJJKSA-N. The full InChI is InChI=1S/C30H27ClN8O6.C30H26ClN7O5.C28H23Cl2N7O4.C28H23ClN8O6.C28H23ClN6O3/c1-30(2)16-37(26(41)11-6-19-13-20(31)7-10-24(19)38-17-33-35-36-38)27(23-14-22(39(43)44)15-32-28(23)30)25(40)12-18-4-8-21(9-5-18)34-29(42)45-3;1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(38(42)43)15-32-29(24)30(2,3)16-36(28)27(41)11-8-21-13-22(31)9-10-25(21)37-17-33-34-35-37;1-41-28(40)32-20-6-2-17(3-7-20)14-24(38)27-21-8-10-25(30)33-22(21)12-13-36(27)26(39)11-4-18-15-19(29)5-9-23(18)37-16-31-34-35-37;1-43-28(40)32-20-6-2-17(3-7-20)12-25(38)27-22-14-21(37(41)42)15-30-23(22)10-11-35(27)26(39)9-4-18-13-19(29)5-8-24(18)36-16-31-33-34-36;1-18(36)20-6-4-19(5-7-20)15-26(37)28-23-3-2-13-30-24(23)12-14-34(28)27(38)11-8-21-16-22(29)9-10-25(21)35-17-31-32-33-35/h4-11,13-15,17,27H,12,16H2,1-3H3,(H,34,42);4-11,13-15,17,28H,12,16H2,1-3H3;2-11,15-16,27H,12-14H2,1H3,(H,32,40);2-9,13-16,27H,10-12H2,1H3,(H,32,40);2-11,13,16-17,28H,12,14-15H2,1H3/b11-6+;11-8+;11-4+;9-4+;11-8+.
What are the key properties of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?
(E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 2953.51 g/mol, XLogP of 21.10, 38 rotatable bonds, 3 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl N-[4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-nitro-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 158074415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).