1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one

C143H127ClFN21O9 — CID 162181205

About 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one

1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 162181205) has the molecular formula C143H127ClFN21O9 and a molecular weight of 2338.18 g/mol. Its IUPAC name is 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

• Compound Name: 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
• PubChem CID: 162181205
• Molecular Formula: C143H127ClFN21O9
• Molecular Weight: 2338.18 g/mol
• Exact Mass: 2335.98
• IUPAC Name: 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
• SMILES: C#Cc1ccc2c(=O)n3c(nc2c1)CCC(C)(C)C3.CC1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(Cl)c3c2=O)C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(F)c3c2=O)C1.COc1cccnc1C#Cc1ccc2c(=O)n3c(nc2c1)CCC(C)(C)C3.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC1(CO)CC21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1C[C@H]1CCCN1C2
• InChI: InChI=1S/C22H21N3O2.C21H18ClN3O.C21H18FN3O.C21H18N4O.C21H17N3O2.C21H19N3O.C16H16N2O/c1-22(2)11-10-20-24-18-13-15(6-8-16(18)21(26)25(20)14-22)7-9-17-19(27-3)5-4-12-23-17;2*1-21(2)8-10-25-18(13-21)24-17-12-14(11-16(22)19(17)20(25)26)6-7-15-5-3-4-9-23-15;26-21-18-9-7-15(6-8-16-4-1-2-10-22-16)12-19(18)23-20-14-24-11-3-5-17(24)13-25(20)21;25-13-21-8-10-24-19(17(21)12-21)23-18-11-14(5-7-16(18)20(24)26)4-6-15-3-1-2-9-22-15;1-21(2)11-10-19-23-18-13-15(6-8-16-5-3-4-12-22-16)7-9-17(18)20(25)24(19)14-21;1-4-11-5-6-12-13(9-11)17-14-7-8-16(2,3)10-18(14)15(12)19/h4-6,8,12-13H,10-11,14H2,1-3H3;2*3-5,9,11-12H,8,10,13H2,1-2H3;1-2,4,7,9-10,12,17H,3,5,11,13-14H2;1-3,5,7,9,11,17,25H,8,10,12-13H2;3-5,7,9,12-13H,10-11,14H2,1-2H3;1,5-6,9H,7-8,10H2,2-3H3/t;;;17-;;;/m...1.../s1
• InChIKey: ZPAVGLPNJZJKLP-ZWIVHTSHSA-N
• XLogP: 20.04
• TPSA: 354.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 2
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.18
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?

The IUPAC name of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one (CID 162181205) is 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one.

What is the SMILES notation for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?

The canonical SMILES for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one is C#Cc1ccc2c(=O)n3c(nc2c1)CCC(C)(C)C3.CC1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(Cl)c3c2=O)C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(F)c3c2=O)C1.COc1cccnc1C#Cc1ccc2c(=O)n3c(nc2c1)CCC(C)(C)C3.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC1(CO)CC21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1C[C@H]1CCCN1C2.

What is the InChIKey of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?

The InChIKey is ZPAVGLPNJZJKLP-ZWIVHTSHSA-N. The full InChI is InChI=1S/C22H21N3O2.C21H18ClN3O.C21H18FN3O.C21H18N4O.C21H17N3O2.C21H19N3O.C16H16N2O/c1-22(2)11-10-20-24-18-13-15(6-8-16(18)21(26)25(20)14-22)7-9-17-19(27-3)5-4-12-23-17;2*1-21(2)8-10-25-18(13-21)24-17-12-14(11-16(22)19(17)20(25)26)6-7-15-5-3-4-9-23-15;26-21-18-9-7-15(6-8-16-4-1-2-10-22-16)12-19(18)23-20-14-24-11-3-5-17(24)13-25(20)21;25-13-21-8-10-24-19(17(21)12-21)23-18-11-14(5-7-16(18)20(24)26)4-6-15-3-1-2-9-22-15;1-21(2)11-10-19-23-18-13-15(6-8-16-5-3-4-12-22-16)7-9-17(18)20(25)24(19)14-21;1-4-11-5-6-12-13(9-11)17-14-7-8-16(2,3)10-18(14)15(12)19/h4-6,8,12-13H,10-11,14H2,1-3H3;2*3-5,9,11-12H,8,10,13H2,1-2H3;1-2,4,7,9-10,12,17H,3,5,11,13-14H2;1-3,5,7,9,11,17,25H,8,10,12-13H2;3-5,7,9,12-13H,10-11,14H2,1-2H3;1,5-6,9H,7-8,10H2,2-3H3/t;;;17-;;;/m...1.../s1.

What are the key properties of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?

1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 2338.18 g/mol, XLogP of 20.04, 2 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-ethynyl-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;13-(hydroxymethyl)-6-(2-pyridin-2-ylethynyl)-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one;3-[2-(3-methoxy-2-pyridinyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;(16R)-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 162181205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).