(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one

C35H38N2O3 — CID 144564730

IUPAC(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one
SMILESCOc1ccc(CCN2CCC34c5cc(O)ccc5CC2C32CCC3C4[C@H](C2)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C35H38N2O3/c1-40-27-11-7-23(8-12-27)14-17-36-18-16-35-29-20-26(38)10-9-25(29)19-31(36)34(35)15-13-30-32(35)28(21-34)33(39)37(30)22-24-5-3-2-4-6-24/h2-12,20,28,30-32,38H,13-19,21-22H2,1H3/t28-,30?,31?,32?,34?,35?/m0/s1
InChIKeyIBQLHGQNYMGCQG-NLYBRQFASA-N
MW534.70 g/mol
LogP5.34
Rot. Bonds6

About (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one

(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one (PubChem CID 144564730) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one.

Molecular Properties

Compound Name(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one
PubChem CID144564730
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one
SMILESCOc1ccc(CCN2CCC34c5cc(O)ccc5CC2C32CCC3C4[C@H](C2)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C35H38N2O3/c1-40-27-11-7-23(8-12-27)14-17-36-18-16-35-29-20-26(38)10-9-25(29)19-31(36)34(35)15-13-30-32(35)28(21-34)33(39)37(30)22-24-5-3-2-4-6-24/h2-12,20,28,30-32,38H,13-19,21-22H2,1H3/t28-,30?,31?,32?,34?,35?/m0/s1
InChIKeyIBQLHGQNYMGCQG-NLYBRQFASA-N
XLogP5.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-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

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
CID 90392422
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486124
(1S,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 22525276
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435149
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90397730
(3S)-20-(cyclopropylmethyl)-5-(5-methoxypyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435193
[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 146833521
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486123
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304

Frequently Asked Questions

What is the IUPAC name of (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one?
The IUPAC name of (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one (CID 144564730) is (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one.
What is the SMILES notation for (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one?
The canonical SMILES for (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one is COc1ccc(CCN2CCC34c5cc(O)ccc5CC2C32CCC3C4[C@H](C2)C(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one?
The InChIKey is IBQLHGQNYMGCQG-NLYBRQFASA-N. The full InChI is InChI=1S/C35H38N2O3/c1-40-27-11-7-23(8-12-27)14-17-36-18-16-35-29-20-26(38)10-9-25(29)19-31(36)34(35)15-13-30-32(35)28(21-34)33(39)37(30)22-24-5-3-2-4-6-24/h2-12,20,28,30-32,38H,13-19,21-22H2,1H3/t28-,30?,31?,32?,34?,35?/m0/s1.
What are the key properties of (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one?
(3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one has a molecular weight of 534.70 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-benzyl-15-hydroxy-20-[2-(4-methoxyphenyl)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-4-one is sourced from PubChem (CID 144564730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).