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

C29H31N3O4 — CID 90231302

IUPAC(1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCc4ccccc4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2
InChIInChI=1S/C29H31N3O4/c1-17-8-9-21(33)11-23(17)28-12-20-16-32(2)25(20)29(28,36)13-19-10-22(27(35)31-24(19)14-28)26(34)30-15-18-6-4-3-5-7-18/h3-11,20,25,33,36H,12-16H2,1-2H3,(H,30,34)(H,31,35)/t20?,25-,28-,29-/m1/s1
InChIKeyCDMYTGCSSQPZRP-CEPWEHBGSA-N
MW485.58 g/mol
LogP2.42
Rot. Bonds4

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

(1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231302) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
PubChem CID90231302
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCc4ccccc4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2
InChIInChI=1S/C29H31N3O4/c1-17-8-9-21(33)11-23(17)28-12-20-16-32(2)25(20)29(28,36)13-19-10-22(27(35)31-24(19)14-28)26(34)30-15-18-6-4-3-5-7-18/h3-11,20,25,33,36H,12-16H2,1-2H3,(H,30,34)(H,31,35)/t20?,25-,28-,29-/m1/s1
InChIKeyCDMYTGCSSQPZRP-CEPWEHBGSA-N
XLogP2.42
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231302) is (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCc4ccccc4)cc3C[C@@]1(O)[C@H]1C(CN1C)C2.
What is the InChIKey of (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The InChIKey is CDMYTGCSSQPZRP-CEPWEHBGSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-17-8-9-21(33)11-23(17)28-12-20-16-32(2)25(20)29(28,36)13-19-10-22(27(35)31-24(19)14-28)26(34)30-15-18-6-4-3-5-7-18/h3-11,20,25,33,36H,12-16H2,1-2H3,(H,30,34)(H,31,35)/t20?,25-,28-,29-/m1/s1.
What are the key properties of (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-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 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-N-benzyl-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).