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

C25H27N3O4 — CID 91899474

IUPAC(10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C(C)(C)C)c(=O)n32)c(OC)c1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-23(29)19-13-17-15-8-6-7-9-18(15)26-21(17)22(27(19)24(28)30)16-11-10-14(31-4)12-20(16)32-5/h6-12,22,26,29H,13H2,1-5H3/t22-/m1/s1
InChIKeyQWKOMLLJXATSJE-JOCHJYFZSA-N
MW433.51 g/mol
LogP4.15
Rot. Bonds3

About (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-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 91899474) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
PubChem CID91899474
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C(C)(C)C)c(=O)n32)c(OC)c1
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-23(29)19-13-17-15-8-6-7-9-18(15)26-21(17)22(27(19)24(28)30)16-11-10-14(31-4)12-20(16)32-5/h6-12,22,26,29H,13H2,1-5H3/t22-/m1/s1
InChIKeyQWKOMLLJXATSJE-JOCHJYFZSA-N
XLogP4.15
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (CID 91899474) is (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is COc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C(C)(C)C)c(=O)n32)c(OC)c1.
What is the InChIKey of (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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 QWKOMLLJXATSJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)28-23(29)19-13-17-15-8-6-7-9-18(15)26-21(17)22(27(19)24(28)30)16-11-10-14(31-4)12-20(16)32-5/h6-12,22,26,29H,13H2,1-5H3/t22-/m1/s1.
What are the key properties of (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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-tert-butyl-10-(2,4-dimethoxyphenyl)-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 433.51 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-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 91899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).