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

C34H37N3O4 — CID 90231287

IUPAC(1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)N[C@@H]4c5ccccc5C[C@@H]4O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C34H37N3O4/c1-18-6-9-23(38)13-26(18)34-14-22-17-37(16-19-7-8-19)31(22)27(34)11-21-10-25(32(40)35-28(21)15-34)33(41)36-30-24-5-3-2-4-20(24)12-29(30)39/h2-6,9-10,13,19,22,27,29-31,38-39H,7-8,11-12,14-17H2,1H3,(H,35,40)(H,36,41)/t22?,27-,29-,30+,31+,34+/m0/s1
InChIKeyPCAHLKLSNSYHNC-VPYVRYRASA-N
MW551.69 g/mol
LogP3.54
Rot. Bonds5

About (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 90231287) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 CID90231287
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Name(1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)N[C@@H]4c5ccccc5C[C@@H]4O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C34H37N3O4/c1-18-6-9-23(38)13-26(18)34-14-22-17-37(16-19-7-8-19)31(22)27(34)11-21-10-25(32(40)35-28(21)15-34)33(41)36-30-24-5-3-2-4-20(24)12-29(30)39/h2-6,9-10,13,19,22,27,29-31,38-39H,7-8,11-12,14-17H2,1H3,(H,35,40)(H,36,41)/t22?,27-,29-,30+,31+,34+/m0/s1
InChIKeyPCAHLKLSNSYHNC-VPYVRYRASA-N
XLogP3.54
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 90231287) is (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)N[C@@H]4c5ccccc5C[C@@H]4O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 PCAHLKLSNSYHNC-VPYVRYRASA-N. The full InChI is InChI=1S/C34H37N3O4/c1-18-6-9-23(38)13-26(18)34-14-22-17-37(16-19-7-8-19)31(22)27(34)11-21-10-25(32(40)35-28(21)15-34)33(41)36-30-24-5-3-2-4-20(24)12-29(30)39/h2-6,9-10,13,19,22,27,29-31,38-39H,7-8,11-12,14-17H2,1H3,(H,35,40)(H,36,41)/t22?,27-,29-,30+,31+,34+/m0/s1.
What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 551.69 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-12-(cyclopropylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 90231287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).