2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

C34H34ClN3O3 — CID 156612852

IUPAC2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2ccc(CNc3c4c(nc5cc(Cl)ccc35)C[C@H]3CC(C)=C[C@@H]4C3)cc2)ccc1O
InChIInChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1
InChIKeyBWBXSBFNPJZWIY-LOSJGSFVSA-N
MW568.12 g/mol
LogP7.07
Rot. Bonds8

About 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (PubChem CID 156612852) has the molecular formula C34H34ClN3O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
PubChem CID156612852
Molecular FormulaC34H34ClN3O3
Molecular Weight568.12 g/mol
Exact Mass567.23
IUPAC Name2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2ccc(CNc3c4c(nc5cc(Cl)ccc35)C[C@H]3CC(C)=C[C@@H]4C3)cc2)ccc1O
InChIInChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1
InChIKeyBWBXSBFNPJZWIY-LOSJGSFVSA-N
XLogP7.07
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

(E)-8-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl)amino]-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one
CID 118720934
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 60509074
N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
CID 135008389
2-(3,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 55638249
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 11490973
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-methylquinoline-3-carboxamide
CID 55474879
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (CID 156612852) is 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)Cc2ccc(CNc3c4c(nc5cc(Cl)ccc35)C[C@H]3CC(C)=C[C@@H]4C3)cc2)ccc1O.
What is the InChIKey of 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The InChIKey is BWBXSBFNPJZWIY-LOSJGSFVSA-N. The full InChI is InChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1.
What are the key properties of 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide has a molecular weight of 568.12 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-3-yl]amino]methyl]phenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 156612852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).