17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C25H22ClN5O — CID 3804301

About 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3804301) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

• Compound Name: 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• PubChem CID: 3804301
• Molecular Formula: C25H22ClN5O
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.15
• IUPAC Name: 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• SMILES: Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)c(C)nc32)cc1Cl
• InChI: InChI=1S/C25H22ClN5O/c1-14-11-12-17(13-18(14)26)31-23-21(22-24(31)29-20-10-6-5-9-19(20)28-22)25(32)30(15(2)27-23)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8H2,1-2H3
• InChIKey: GBYXKRVECRQSHB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3804301) is 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)c(C)nc32)cc1Cl.

What is the InChIKey of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is GBYXKRVECRQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-14-11-12-17(13-18(14)26)31-23-21(22-24(31)29-20-10-6-5-9-19(20)28-22)25(32)30(15(2)27-23)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8H2,1-2H3.

What are the key properties of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 443.94 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3804301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).