(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

C27H29N3O3 — CID 91900416

IUPAC(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O3/c1-2-33-19-14-12-17(13-15-19)25-24-21(20-10-6-7-11-22(20)28-24)16-23-26(31)29(27(32)30(23)25)18-8-4-3-5-9-18/h6-7,10-15,18,25,28,31H,2-5,8-9,16H2,1H3/t25-/m1/s1
InChIKeyPXLJBGNMNDAZBO-RUZDIDTESA-N
MW443.55 g/mol
LogP5.28
Rot. Bonds4

About (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (PubChem CID 91900416) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.

Molecular Properties

Compound Name(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
PubChem CID91900416
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O3/c1-2-33-19-14-12-17(13-15-19)25-24-21(20-10-6-7-11-22(20)28-24)16-23-26(31)29(27(32)30(23)25)18-8-4-3-5-9-18/h6-7,10-15,18,25,28,31H,2-5,8-9,16H2,1H3/t25-/m1/s1
InChIKeyPXLJBGNMNDAZBO-RUZDIDTESA-N
XLogP5.28
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The IUPAC name of (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (CID 91900416) is (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.
What is the SMILES notation for (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The canonical SMILES for (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1.
What is the InChIKey of (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The InChIKey is PXLJBGNMNDAZBO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-33-19-14-12-17(13-15-19)25-24-21(20-10-6-7-11-22(20)28-24)16-23-26(31)29(27(32)30(23)25)18-8-4-3-5-9-18/h6-7,10-15,18,25,28,31H,2-5,8-9,16H2,1H3/t25-/m1/s1.
What are the key properties of (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one has a molecular weight of 443.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is sourced from PubChem (CID 91900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).