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

C32H41N3O3 — CID 90231286

IUPAC(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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)N(C)C4CCCCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C32H41N3O3/c1-19-8-11-24(36)14-26(19)32-15-22-18-35(17-20-9-10-20)29(22)27(32)13-21-12-25(30(37)33-28(21)16-32)31(38)34(2)23-6-4-3-5-7-23/h8,11-12,14,20,22-23,27,29,36H,3-7,9-10,13,15-18H2,1-2H3,(H,33,37)/t22?,27-,29+,32+/m0/s1
InChIKeyNCDATIWOVUYRMR-AMYDECGWSA-N
MW515.70 g/mol
LogP4.56
Rot. Bonds5

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

(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231286) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

Compound Name(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
PubChem CID90231286
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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)N(C)C4CCCCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C32H41N3O3/c1-19-8-11-24(36)14-26(19)32-15-22-18-35(17-20-9-10-20)29(22)27(32)13-21-12-25(30(37)33-28(21)16-32)31(38)34(2)23-6-4-3-5-7-23/h8,11-12,14,20,22-23,27,29,36H,3-7,9-10,13,15-18H2,1-2H3,(H,33,37)/t22?,27-,29+,32+/m0/s1
InChIKeyNCDATIWOVUYRMR-AMYDECGWSA-N
XLogP4.56
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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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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)-19-(cyclopropylmethyl)-13-hydroxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 123391204
(1S,10R,11S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-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 90231071
(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-carboxamide
CID 90231077
(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-carboxamide
CID 90231078
(1S,10R,11S)-N-(2-amino-2-oxoethyl)-12-(cyclopropylmethyl)-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 90231081
(5aR,6R,9aS)-N-[(2S)-1-amino-1-oxopropan-2-yl]-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 90231082
(1S,10R,11S)-12-(cyclopropylmethyl)-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 90231086
(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231090
(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231094
(1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-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-carboxamide
CID 90231096

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The IUPAC name of (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231286) is (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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 (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The canonical SMILES for (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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)N(C)C4CCCCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The InChIKey is NCDATIWOVUYRMR-AMYDECGWSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-19-8-11-24(36)14-26(19)32-15-22-18-35(17-20-9-10-20)29(22)27(32)13-21-12-25(30(37)33-28(21)16-32)31(38)34(2)23-6-4-3-5-7-23/h8,11-12,14,20,22-23,27,29,36H,3-7,9-10,13,15-18H2,1-2H3,(H,33,37)/t22?,27-,29+,32+/m0/s1.
What are the key properties of (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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 515.70 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-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 90231286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).