2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one

C31H33N5O — CID 71695193

IUPAC2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(CCc2c(C)nc3c(C)cccn3c2=O)C1
InChIInChI=1S/C31H33N5O/c1-21-9-10-28-26(19-21)27-20-34(17-13-29(27)35(28)18-11-24-8-4-5-14-32-24)16-12-25-23(3)33-30-22(2)7-6-15-36(30)31(25)37/h4-10,14-15,19H,11-13,16-18,20H2,1-3H3
InChIKeyVROKNDJWKJXDEJ-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.81
Rot. Bonds6

About 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one

2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 71695193) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID71695193
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(CCc2c(C)nc3c(C)cccn3c2=O)C1
InChIInChI=1S/C31H33N5O/c1-21-9-10-28-26(19-21)27-20-34(17-13-29(27)35(28)18-11-24-8-4-5-14-32-24)16-12-25-23(3)33-30-22(2)7-6-15-36(30)31(25)37/h4-10,14-15,19H,11-13,16-18,20H2,1-3H3
InChIKeyVROKNDJWKJXDEJ-UHFFFAOYSA-N
XLogP4.81
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one (CID 71695193) is 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(CCc2c(C)nc3c(C)cccn3c2=O)C1.
What is the InChIKey of 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VROKNDJWKJXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O/c1-21-9-10-28-26(19-21)27-20-34(17-13-29(27)35(28)18-11-24-8-4-5-14-32-24)16-12-25-23(3)33-30-22(2)7-6-15-36(30)31(25)37/h4-10,14-15,19H,11-13,16-18,20H2,1-3H3.
What are the key properties of 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 71695193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).