13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one

C27H29N3O3 — CID 123988198

IUPAC13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one
SMILESCOc1ccc(C2c3[nH]c4ccc(C)cc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O3/c1-16-8-13-22-20(14-16)21-15-23-26(31)29(18-6-4-3-5-7-18)27(32)30(23)25(24(21)28-22)17-9-11-19(33-2)12-10-17/h8-14,18,25,28,31H,3-7,15H2,1-2H3
InChIKeyPQBIZZWAHNDOFM-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.20
Rot. Bonds3

About 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one

13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one (PubChem CID 123988198) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one.

Molecular Properties

Compound Name13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one
PubChem CID123988198
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one
SMILESCOc1ccc(C2c3[nH]c4ccc(C)cc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O3/c1-16-8-13-22-20(14-16)21-15-23-26(31)29(18-6-4-3-5-7-18)27(32)30(23)25(24(21)28-22)17-9-11-19(33-2)12-10-17/h8-14,18,25,28,31H,3-7,15H2,1-2H3
InChIKeyPQBIZZWAHNDOFM-UHFFFAOYSA-N
XLogP5.20
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one?
The IUPAC name of 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one (CID 123988198) is 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one.
What is the SMILES notation for 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one?
The canonical SMILES for 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one is COc1ccc(C2c3[nH]c4ccc(C)cc4c3Cc3c(O)n(C4CCCCC4)c(=O)n32)cc1.
What is the InChIKey of 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one?
The InChIKey is PQBIZZWAHNDOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16-8-13-22-20(14-16)21-15-23-26(31)29(18-6-4-3-5-7-18)27(32)30(23)25(24(21)28-22)17-9-11-19(33-2)12-10-17/h8-14,18,25,28,31H,3-7,15H2,1-2H3.
What are the key properties of 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one?
13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one has a molecular weight of 443.55 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-14-hydroxy-10-(4-methoxyphenyl)-4-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-12-one is sourced from PubChem (CID 123988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).