7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

C38H35N3O2 — CID 10076635

IUPAC7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1ccc2c(c1)c(C)c1n2C(=O)C(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)CC1
InChIInChI=1S/C38H35N3O2/c1-25-19-21-34-32(23-25)26(2)33-22-20-31(37(43)41(33)34)36(42)35-27(3)40(24-39-35)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,31,36,42H,20,22H2,1-3H3
InChIKeyWHMJYINAIJUIMP-UHFFFAOYSA-N
MW565.72 g/mol
LogP7.54
Rot. Bonds6

About 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 10076635) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID10076635
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1ccc2c(c1)c(C)c1n2C(=O)C(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)CC1
InChIInChI=1S/C38H35N3O2/c1-25-19-21-34-32(23-25)26(2)33-22-20-31(37(43)41(33)34)36(42)35-27(3)40(24-39-35)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,31,36,42H,20,22H2,1-3H3
InChIKeyWHMJYINAIJUIMP-UHFFFAOYSA-N
XLogP7.54
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (CID 10076635) is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.
What is the SMILES notation for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is Cc1ccc2c(c1)c(C)c1n2C(=O)C(C(O)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)CC1.
What is the InChIKey of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is WHMJYINAIJUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2/c1-25-19-21-34-32(23-25)26(2)33-22-20-31(37(43)41(33)34)36(42)35-27(3)40(24-39-35)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-19,21,23-24,31,36,42H,20,22H2,1-3H3.
What are the key properties of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 565.72 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,10-dimethyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 10076635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).