bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C130H113N21O6 — CID 159960817

About bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 159960817) has the molecular formula C130H113N21O6 and a molecular weight of 2065.47 g/mol. Its IUPAC name is bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

• Compound Name: bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
• PubChem CID: 159960817
• Molecular Formula: C130H113N21O6
• Molecular Weight: 2065.47 g/mol
• Exact Mass: 2063.92
• IUPAC Name: bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
• SMILES: CC1(C)CCc2nc3cc(C#Cc4cc(C#N)ccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4cc(C#N)ccn4)ccc3c2=O)C1.Cc1cc2c(=O)n3c(nc2cc1C#Cc1ccccn1)CC(C)(C)CC3.Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)nc1.Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)nc1.[C-]#[N+]C1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
• InChI: InChI=1S/2C22H18N4O.3C22H21N3O.C20H14N4O/c1-22(2)9-7-20-25-19-12-15(4-6-18(19)21(27)26(20)14-22)3-5-17-11-16(13-23)8-10-24-17;1-22(2)8-10-26-20(13-22)25-19-12-15(4-6-18(19)21(26)27)3-5-17-11-16(14-23)7-9-24-17;2*1-15-4-7-17(23-13-15)8-5-16-6-9-18-19(12-16)24-20-10-11-22(2,3)14-25(20)21(18)26;1-15-12-18-19(13-16(15)7-8-17-6-4-5-10-23-17)24-20-14-22(2,3)9-11-25(20)21(18)26;1-21-16-8-10-19-23-18-12-14(5-7-15-4-2-3-11-22-15)6-9-17(18)20(25)24(19)13-16/h4,6,8,10-12H,7,9,14H2,1-2H3;4,6-7,9,11-12H,8,10,13H2,1-2H3;2*4,6-7,9,12-13H,10-11,14H2,1-3H3;4-6,10,12-13H,9,11,14H2,1-3H3;2-4,6,9,11-12,16H,8,10,13H2
• InChIKey: ODHMIWJXXRNUHD-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 338.62 Ų
• H-Bond Acceptors: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.47
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?

The IUPAC name of bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 159960817) is bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

What is the SMILES notation for bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?

The canonical SMILES for bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCc2nc3cc(C#Cc4cc(C#N)ccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4cc(C#N)ccn4)ccc3c2=O)C1.Cc1cc2c(=O)n3c(nc2cc1C#Cc1ccccn1)CC(C)(C)CC3.Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)nc1.Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC(C)(C)C4)nc1.[C-]#[N+]C1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.

What is the InChIKey of bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?

The InChIKey is ODHMIWJXXRNUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N4O.3C22H21N3O.C20H14N4O/c1-22(2)9-7-20-25-19-12-15(4-6-18(19)21(27)26(20)14-22)3-5-17-11-16(13-23)8-10-24-17;1-22(2)8-10-26-20(13-22)25-19-12-15(4-6-18(19)21(26)27)3-5-17-11-16(14-23)7-9-24-17;2*1-15-4-7-17(23-13-15)8-5-16-6-9-18-19(12-16)24-20-10-11-22(2,3)14-25(20)21(18)26;1-15-12-18-19(13-16(15)7-8-17-6-4-5-10-23-17)24-20-14-22(2,3)9-11-25(20)21(18)26;1-21-16-8-10-19-23-18-12-14(5-7-15-4-2-3-11-22-15)6-9-17(18)20(25)24(19)13-16/h4,6,8,10-12H,7,9,14H2,1-2H3;4,6-7,9,11-12H,8,10,13H2,1-2H3;2*4,6-7,9,12-13H,10-11,14H2,1-3H3;4-6,10,12-13H,9,11,14H2,1-3H3;2-4,6,9,11-12,16H,8,10,13H2.

What are the key properties of bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?

bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 2065.47 g/mol, XLogP of 18.91, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8,8-dimethyl-3-[2-(5-methyl-2-pyridinyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one);2-[2-(7,7-dimethyl-11-oxo-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;2-[2-(8,8-dimethyl-11-oxo-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-3-yl)ethynyl]pyridine-4-carbonitrile;8-isocyano-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;2,7,7-trimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 159960817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).