(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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

C32H37N3O3 — CID 90231296

IUPAC(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC4=CC=CCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C32H37N3O3/c1-19-7-10-24(36)13-26(19)32-14-23-18-35(17-21-8-9-21)29(23)27(32)12-22-11-25(31(38)34-28(22)15-32)30(37)33-16-20-5-3-2-4-6-20/h2-3,5,7,10-11,13,21,23,27,29,36H,4,6,8-9,12,14-18H2,1H3,(H,33,37)(H,34,38)/t23?,27-,29+,32+/m0/s1
InChIKeyYSUSCOOUUMJTCZ-UZRZRVAJSA-N
MW511.67 g/mol
LogP4.16
Rot. Bonds6

About (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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

(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 (PubChem CID 90231296) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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.

Molecular Properties

Compound Name(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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
PubChem CID90231296
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC4=CC=CCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C32H37N3O3/c1-19-7-10-24(36)13-26(19)32-14-23-18-35(17-21-8-9-21)29(23)27(32)12-22-11-25(31(38)34-28(22)15-32)30(37)33-16-20-5-3-2-4-6-20/h2-3,5,7,10-11,13,21,23,27,29,36H,4,6,8-9,12,14-18H2,1H3,(H,33,37)(H,34,38)/t23?,27-,29+,32+/m0/s1
InChIKeyYSUSCOOUUMJTCZ-UZRZRVAJSA-N
XLogP4.16
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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?
The IUPAC name of (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 90231296) is (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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.
What is the SMILES notation for (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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?
The canonical SMILES for (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NCC4=CC=CCC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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?
The InChIKey is YSUSCOOUUMJTCZ-UZRZRVAJSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-19-7-10-24(36)13-26(19)32-14-23-18-35(17-21-8-9-21)29(23)27(32)12-22-11-25(31(38)34-28(22)15-32)30(37)33-16-20-5-3-2-4-6-20/h2-3,5,7,10-11,13,21,23,27,29,36H,4,6,8-9,12,14-18H2,1H3,(H,33,37)(H,34,38)/t23?,27-,29+,32+/m0/s1.
What are the key properties of (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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?
(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 has a molecular weight of 511.67 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-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 is sourced from PubChem (CID 90231296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).