8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

C44H43N5O2 — CID 161270914

About 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (PubChem CID 161270914) has the molecular formula C44H43N5O2 and a molecular weight of 673.86 g/mol. Its IUPAC name is 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

• Compound Name: 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
• PubChem CID: 161270914
• Molecular Formula: C44H43N5O2
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.34
• IUPAC Name: 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
• SMILES: C.CC1CCn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C1.Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)c1
• InChI: InChI=1S/C23H22N2O.C20H17N3O.CH4/c1-16-5-4-6-17(13-16)7-8-18-9-10-19-20(14-18)24-21-11-12-23(2,3)15-25(21)22(19)26;1-14-9-11-23-19(12-14)22-18-13-15(6-8-17(18)20(23)24)5-7-16-4-2-3-10-21-16;/h4-6,9-10,13-14H,11-12,15H2,1-3H3;2-4,6,8,10,13-14H,9,11-12H2,1H3;1H4
• InChIKey: VDULTONDMGVMCA-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 82.67 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?

The IUPAC name of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (CID 161270914) is 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.

What is the SMILES notation for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?

The canonical SMILES for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is C.CC1CCn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C1.Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)c1.

What is the InChIKey of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?

The InChIKey is VDULTONDMGVMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O.C20H17N3O.CH4/c1-16-5-4-6-17(13-16)7-8-18-9-10-19-20(14-18)24-21-11-12-23(2,3)15-25(21)22(19)26;1-14-9-11-23-19(12-14)22-18-13-15(6-8-17(18)20(23)24)5-7-16-4-2-3-10-21-16;/h4-6,9-10,13-14H,11-12,15H2,1-3H3;2-4,6,8,10,13-14H,9,11-12H2,1H3;1H4.

What are the key properties of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?

8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 673.86 g/mol, XLogP of 7.49, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 161270914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).