(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C28H29N3O4 — CID 665269

IUPAC(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3C3c4ccccc4C=CN32)cc1
InChIInChI=1S/C28H29N3O4/c1-35-20-13-11-18(12-14-20)29-26(32)25-23-22(24-21-10-6-5-7-17(21)15-16-30(24)25)27(33)31(28(23)34)19-8-3-2-4-9-19/h5-7,10-16,19,22-25H,2-4,8-9H2,1H3,(H,29,32)/t22-,23+,24?,25-/m0/s1
InChIKeyLYIVDCCDLKARIB-NPZNXQLHSA-N
MW471.56 g/mol
LogP3.98
Rot. Bonds4

About (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 665269) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID665269
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3C3c4ccccc4C=CN32)cc1
InChIInChI=1S/C28H29N3O4/c1-35-20-13-11-18(12-14-20)29-26(32)25-23-22(24-21-10-6-5-7-17(21)15-16-30(24)25)27(33)31(28(23)34)19-8-3-2-4-9-19/h5-7,10-16,19,22-25H,2-4,8-9H2,1H3,(H,29,32)/t22-,23+,24?,25-/m0/s1
InChIKeyLYIVDCCDLKARIB-NPZNXQLHSA-N
XLogP3.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 665269) is (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3C3c4ccccc4C=CN32)cc1.
What is the InChIKey of (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is LYIVDCCDLKARIB-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-35-20-13-11-18(12-14-20)29-26(32)25-23-22(24-21-10-6-5-7-17(21)15-16-30(24)25)27(33)31(28(23)34)19-8-3-2-4-9-19/h5-7,10-16,19,22-25H,2-4,8-9H2,1H3,(H,29,32)/t22-,23+,24?,25-/m0/s1.
What are the key properties of (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,16S)-14-cyclohexyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 665269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).