CID 162216606

C118H129BBrF6IN23O22S — CID 162216606

IUPAC—
SMILESCC(C)N1CN2C(=O)N(C)Cc3c(Br)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3cc(=O)c(OCc4ccccc4)c(n32)C1=O.CNCc1cc(=O)c(OCc2ccccc2)c2n1CCN(C(C)C)C2=O.NCc1ccc(F)cc1F.[2H]CI.[B]=NS.[C-]#[O+].[H][H]
InChIInChI=1S/C28H27F2N5O5.C21H21F2N5O5.C20H21BrN4O4.C20H22N4O4.C20H25N3O3.C7H7F2N.CH3I.CO.BHNS.H2/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17;1-10(2)26-9-27-21(33)25(3)8-14-15(17(29)18(30)16(20(26)32)28(14)27)19(31)24-7-11-4-5-12(22)6-13(11)23;1-12(2)23-11-24-20(28)22(3)9-14-15(21)17(26)18(16(19(23)27)25(14)24)29-10-13-7-5-4-6-8-13;1-13(2)22-12-23-20(27)21(3)10-15-9-16(25)18(17(19(22)26)24(15)23)28-11-14-7-5-4-6-8-14;1-14(2)22-9-10-23-16(12-21-3)11-17(24)19(18(23)20(22)25)26-13-15-7-5-4-6-8-15;8-6-2-1-5(4-10)7(9)3-6;2*1-2;1-2-3;/h4-11,16H,12-15H2,1-3H3,(H,31,37);4-6,10,30H,7-9H2,1-3H3,(H,24,31);4-8,12H,9-11H2,1-3H3;4-9,13H,10-12H2,1-3H3;4-8,11,14,21H,9-10,12-13H2,1-3H3;1-3H,4,10H2;1H3;;3H;1H/i;;;;;;1D;;;
InChIKeyXSUHDNZRHNDJEF-WPEJIVRLSA-N
MW2586.15 g/mol
LogP13.19
Rot. Bonds26

About CID 162216606

CID 162216606 (PubChem CID 162216606) has the molecular formula C118H129BBrF6IN23O22S and a molecular weight of 2586.15 g/mol.

Molecular Properties

Compound NameCID 162216606
PubChem CID162216606
Molecular FormulaC118H129BBrF6IN23O22S
Molecular Weight2586.15 g/mol
Exact Mass2583.77
IUPAC Name—
SMILESCC(C)N1CN2C(=O)N(C)Cc3c(Br)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3cc(=O)c(OCc4ccccc4)c(n32)C1=O.CNCc1cc(=O)c(OCc2ccccc2)c2n1CCN(C(C)C)C2=O.NCc1ccc(F)cc1F.[2H]CI.[B]=NS.[C-]#[O+].[H][H]
InChIInChI=1S/C28H27F2N5O5.C21H21F2N5O5.C20H21BrN4O4.C20H22N4O4.C20H25N3O3.C7H7F2N.CH3I.CO.BHNS.H2/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17;1-10(2)26-9-27-21(33)25(3)8-14-15(17(29)18(30)16(20(26)32)28(14)27)19(31)24-7-11-4-5-12(22)6-13(11)23;1-12(2)23-11-24-20(28)22(3)9-14-15(21)17(26)18(16(19(23)27)25(14)24)29-10-13-7-5-4-6-8-13;1-13(2)22-12-23-20(27)21(3)10-15-9-16(25)18(17(19(22)26)24(15)23)28-11-14-7-5-4-6-8-14;1-14(2)22-9-10-23-16(12-21-3)11-17(24)19(18(23)20(22)25)26-13-15-7-5-4-6-8-15;8-6-2-1-5(4-10)7(9)3-6;2*1-2;1-2-3;/h4-11,16H,12-15H2,1-3H3,(H,31,37);4-6,10,30H,7-9H2,1-3H3,(H,24,31);4-8,12H,9-11H2,1-3H3;4-9,13H,10-12H2,1-3H3;4-8,11,14,21H,9-10,12-13H2,1-3H3;1-3H,4,10H2;1H3;;3H;1H/i;;;;;;1D;;;
InChIKeyXSUHDNZRHNDJEF-WPEJIVRLSA-N
XLogP13.19
TPSA491.41 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.15
LogP ≤ 513.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-3-methyl-2,7,10-trioxo-8-phenylmethoxy-11-propan-2-yl-1,3,11,13-tetrazatricyclo[7.3.1.05,13]trideca-5,8-diene-6-carboxamide
CID 153312164
N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
CID 142367232
(2R)-2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-phenylacetamide
CID 118632778
2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
CID 118632777
3-(3-chlorophenyl)-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]propanamide
CID 144993810
N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 146182435
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
CID 118624559
N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
CID 153440018
N-[(2,4-difluorophenyl)methyl]-2-methyl-7,10-dioxo-9-phenylmethoxy-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 153440020
3-aminocyclopentan-1-ol;N-[(2,4-difluorophenyl)methyl]-9,12-dioxo-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide;N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide;13-iodo-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione;methyl 3-formyl-7-oxo-6-phenylmethoxy-2,3-dihydro-1H-indolizine-5-carboxylate;11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione
CID 157441199
6-[[[2-(2-amino-5-fluoropyridine-3-carboximidoyl)-5-fluoropyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 144993865

Frequently Asked Questions

What is the IUPAC name of CID 162216606?
The IUPAC name of CID 162216606 (CID 162216606) is not available.
What is the SMILES notation for CID 162216606?
The canonical SMILES for CID 162216606 is CC(C)N1CN2C(=O)N(C)Cc3c(Br)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.CC(C)N1CN2C(=O)N(C)Cc3cc(=O)c(OCc4ccccc4)c(n32)C1=O.CNCc1cc(=O)c(OCc2ccccc2)c2n1CCN(C(C)C)C2=O.NCc1ccc(F)cc1F.[2H]CI.[B]=NS.[C-]#[O+].[H][H].
What is the InChIKey of CID 162216606?
The InChIKey is XSUHDNZRHNDJEF-WPEJIVRLSA-N. The full InChI is InChI=1S/C28H27F2N5O5.C21H21F2N5O5.C20H21BrN4O4.C20H22N4O4.C20H25N3O3.C7H7F2N.CH3I.CO.BHNS.H2/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17;1-10(2)26-9-27-21(33)25(3)8-14-15(17(29)18(30)16(20(26)32)28(14)27)19(31)24-7-11-4-5-12(22)6-13(11)23;1-12(2)23-11-24-20(28)22(3)9-14-15(21)17(26)18(16(19(23)27)25(14)24)29-10-13-7-5-4-6-8-13;1-13(2)22-12-23-20(27)21(3)10-15-9-16(25)18(17(19(22)26)24(15)23)28-11-14-7-5-4-6-8-14;1-14(2)22-9-10-23-16(12-21-3)11-17(24)19(18(23)20(22)25)26-13-15-7-5-4-6-8-15;8-6-2-1-5(4-10)7(9)3-6;2*1-2;1-2-3;/h4-11,16H,12-15H2,1-3H3,(H,31,37);4-6,10,30H,7-9H2,1-3H3,(H,24,31);4-8,12H,9-11H2,1-3H3;4-9,13H,10-12H2,1-3H3;4-8,11,14,21H,9-10,12-13H2,1-3H3;1-3H,4,10H2;1H3;;3H;1H/i;;;;;;1D;;;.
What are the key properties of CID 162216606?
CID 162216606 has a molecular weight of 2586.15 g/mol, XLogP of 13.19, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162216606 is sourced from PubChem (CID 162216606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).