(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

C32H34N2O4 — CID 90231395

IUPAC(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)c5ccccc5)cc4C[C@@]2(O)[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C32H34N2O4/c1-19-8-11-24(38-2)13-26(19)31-14-23-18-34(17-20-9-10-20)29(23)32(31,37)15-22-12-25(30(36)33-27(22)16-31)28(35)21-6-4-3-5-7-21/h3-8,11-13,20,23,29,37H,9-10,14-18H2,1-2H3,(H,33,36)/t23?,29-,31-,32-/m1/s1
InChIKeyYOSLEHFAYRNWOW-PYJSTVDDSA-N
MW510.63 g/mol
LogP3.80
Rot. Bonds6

About (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (PubChem CID 90231395) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

Molecular Properties

Compound Name(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
PubChem CID90231395
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)c5ccccc5)cc4C[C@@]2(O)[C@H]2C(CN2CC2CC2)C3)c1
InChIInChI=1S/C32H34N2O4/c1-19-8-11-24(38-2)13-26(19)31-14-23-18-34(17-20-9-10-20)29(23)32(31,37)15-22-12-25(30(36)33-27(22)16-31)28(35)21-6-4-3-5-7-21/h3-8,11-13,20,23,29,37H,9-10,14-18H2,1-2H3,(H,33,36)/t23?,29-,31-,32-/m1/s1
InChIKeyYOSLEHFAYRNWOW-PYJSTVDDSA-N
XLogP3.80
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one with MolForge

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Related Compounds

3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
(2S)-1-[(1R,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 163415998
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 126489720
(5aS,6R,9aR)-7-(cyclopropylmethyl)-5a-hydroxy-3-(methoxymethyl)-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643706
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114
(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 126490601
12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 123750997
1,3'-diethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 123535248

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The IUPAC name of (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (CID 90231395) is (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.
What is the SMILES notation for (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The canonical SMILES for (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(=O)c5ccccc5)cc4C[C@@]2(O)[C@H]2C(CN2CC2CC2)C3)c1.
What is the InChIKey of (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The InChIKey is YOSLEHFAYRNWOW-PYJSTVDDSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-19-8-11-24(38-2)13-26(19)31-14-23-18-34(17-20-9-10-20)29(23)32(31,37)15-22-12-25(30(36)33-27(22)16-31)28(35)21-6-4-3-5-7-21/h3-8,11-13,20,23,29,37H,9-10,14-18H2,1-2H3,(H,33,36)/t23?,29-,31-,32-/m1/s1.
What are the key properties of (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one has a molecular weight of 510.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is sourced from PubChem (CID 90231395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).