methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C27H26N4O3 — CID 127034838

IUPACmethyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2C2CCCCC2)n1
InChIInChI=1S/C27H26N4O3/c1-34-27(33)22-15-19-17-11-5-7-13-20(17)28-23(19)24(29-22)25-30-21-14-8-6-12-18(21)26(32)31(25)16-9-3-2-4-10-16/h5-8,11-16,25,28,30H,2-4,9-10H2,1H3
InChIKeyIHGISMDQHFIAFM-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.40
Rot. Bonds3

About methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 127034838) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID127034838
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2C2CCCCC2)n1
InChIInChI=1S/C27H26N4O3/c1-34-27(33)22-15-19-17-11-5-7-13-20(17)28-23(19)24(29-22)25-30-21-14-8-6-12-18(21)26(32)31(25)16-9-3-2-4-10-16/h5-8,11-16,25,28,30H,2-4,9-10H2,1H3
InChIKeyIHGISMDQHFIAFM-UHFFFAOYSA-N
XLogP5.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 127034838) is methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2Nc3ccccc3C(=O)N2C2CCCCC2)n1.
What is the InChIKey of methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IHGISMDQHFIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-27(33)22-15-19-17-11-5-7-13-20(17)28-23(19)24(29-22)25-30-21-14-8-6-12-18(21)26(32)31(25)16-9-3-2-4-10-16/h5-8,11-16,25,28,30H,2-4,9-10H2,1H3.
What are the key properties of methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 127034838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).