(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

C32H35ClN2O3 — CID 118720934

IUPAC(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
SMILESCOc1cc(CCC(=O)/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)=CC3C2)ccc1O
InChIInChI=1S/C32H35ClN2O3/c1-20-14-22-16-23(15-20)31-28(17-22)35-27-19-24(33)9-11-26(27)32(31)34-13-5-3-4-6-25(36)10-7-21-8-12-29(37)30(18-21)38-2/h4,6,8-9,11-12,15,18-19,22-23,37H,3,5,7,10,13-14,16-17H2,1-2H3,(H,34,35)/b6-4+
InChIKeyXLIOMHFQNGCWAV-GQCTYLIASA-N
MW531.10 g/mol
LogP7.55
Rot. Bonds10

About (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

(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 (PubChem CID 118720934) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118720934
Molecular FormulaC32H35ClN2O3
Molecular Weight531.10 g/mol
Exact Mass530.23
IUPAC Name(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
SMILESCOc1cc(CCC(=O)/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)=CC3C2)ccc1O
InChIInChI=1S/C32H35ClN2O3/c1-20-14-22-16-23(15-20)31-28(17-22)35-27-19-24(33)9-11-26(27)32(31)34-13-5-3-4-6-25(36)10-7-21-8-12-29(37)30(18-21)38-2/h4,6,8-9,11-12,15,18-19,22-23,37H,3,5,7,10,13-14,16-17H2,1-2H3,(H,34,35)/b6-4+
InChIKeyXLIOMHFQNGCWAV-GQCTYLIASA-N
XLogP7.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
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
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
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
N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide
CID 164625440
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione
CID 141198589

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CCC(=O)/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)=CC3C2)ccc1O.
What is the InChIKey of (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?
The InChIKey is XLIOMHFQNGCWAV-GQCTYLIASA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-20-14-22-16-23(15-20)31-28(17-22)35-27-19-24(33)9-11-26(27)32(31)34-13-5-3-4-6-25(36)10-7-21-8-12-29(37)30(18-21)38-2/h4,6,8-9,11-12,15,18-19,22-23,37H,3,5,7,10,13-14,16-17H2,1-2H3,(H,34,35)/b6-4+.
What are the key properties of (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?
(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 has a molecular weight of 531.10 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118720934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).