8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C23H21N3O — CID 90249508

IUPAC8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C2CC2)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C23H21N3O/c1-23(17-7-8-17)12-11-21-25-20-14-16(5-9-18-4-2-3-13-24-18)6-10-19(20)22(27)26(21)15-23/h2-4,6,10,13-14,17H,7-8,11-12,15H2,1H3
InChIKeyFHNACKQXOVTIEO-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.55
Rot. Bonds1

About 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 90249508) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID90249508
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C2CC2)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C23H21N3O/c1-23(17-7-8-17)12-11-21-25-20-14-16(5-9-18-4-2-3-13-24-18)6-10-19(20)22(27)26(21)15-23/h2-4,6,10,13-14,17H,7-8,11-12,15H2,1H3
InChIKeyFHNACKQXOVTIEO-UHFFFAOYSA-N
XLogP3.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 90249508) is 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C2CC2)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.
What is the InChIKey of 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is FHNACKQXOVTIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-23(17-7-8-17)12-11-21-25-20-14-16(5-9-18-4-2-3-13-24-18)6-10-19(20)22(27)26(21)15-23/h2-4,6,10,13-14,17H,7-8,11-12,15H2,1H3.
What are the key properties of 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 355.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 90249508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).