(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

C29H31N3O4 — CID 90231279

IUPAC(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@@]2(O)[C@H]2C(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C29H31N3O4/c1-17-8-9-21(36-2)11-23(17)28-12-20-16-32(15-18-6-4-3-5-7-18)25(20)29(28,35)13-19-10-22(26(30)33)27(34)31-24(19)14-28/h3-11,20,25,35H,12-16H2,1-2H3,(H2,30,33)(H,31,34)/t20?,25-,28-,29-/m1/s1
InChIKeyULUJNFRUDAEXDQ-CEPWEHBGSA-N
MW485.58 g/mol
LogP2.46
Rot. Bonds5

About (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231279) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
PubChem CID90231279
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCOc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@@]2(O)[C@H]2C(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C29H31N3O4/c1-17-8-9-21(36-2)11-23(17)28-12-20-16-32(15-18-6-4-3-5-7-18)25(20)29(28,35)13-19-10-22(26(30)33)27(34)31-24(19)14-28/h3-11,20,25,35H,12-16H2,1-2H3,(H2,30,33)(H,31,34)/t20?,25-,28-,29-/m1/s1
InChIKeyULUJNFRUDAEXDQ-CEPWEHBGSA-N
XLogP2.46
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-12-(2-fluoroethyl)-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-carboxamide
CID 90231120
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231336
(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-carboxamide
CID 90231105
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(morpholine-4-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231108
(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
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231116
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadec-3(8)-ene-6-carboxamide
CID 90231117
methyl (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate
CID 90231119
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-12-(2-phenylethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231121
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-dimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231122
methyl (1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylate
CID 90231268

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231279) is (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@@]2(O)[C@H]2C(CN2Cc2ccccc2)C3)c1.
What is the InChIKey of (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The InChIKey is ULUJNFRUDAEXDQ-CEPWEHBGSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-17-8-9-21(36-2)11-23(17)28-12-20-16-32(15-18-6-4-3-5-7-18)25(20)29(28,35)13-19-10-22(26(30)33)27(34)31-24(19)14-28/h3-11,20,25,35H,12-16H2,1-2H3,(H2,30,33)(H,31,34)/t20?,25-,28-,29-/m1/s1.
What are the key properties of (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-12-benzyl-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).