6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C27H27ClN6O — CID 137101319

About 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101319) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 137101319
• Molecular Formula: C27H27ClN6O
• Molecular Weight: 487.01 g/mol
• Exact Mass: 486.19
• IUPAC Name: 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• SMILES: Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)C(=O)N4)ccn1
• InChI: InChI=1S/C27H27ClN6O/c1-17-11-19(8-9-29-17)26-23-12-20-15-34(27(35)30-24(20)13-25(23)31-32-26)22-3-2-10-33(16-22)14-18-4-6-21(28)7-5-18/h4-9,11-13,22H,2-3,10,14-16H2,1H3,(H,30,35)(H,31,32)/t22-/m1/s1
• InChIKey: HTJVTDITNVPSTR-JOCHJYFZSA-N
• XLogP: 5.60
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The IUPAC name of 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101319) is 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

What is the SMILES notation for 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The canonical SMILES for 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)C(=O)N4)ccn1.

What is the InChIKey of 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The InChIKey is HTJVTDITNVPSTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-17-11-19(8-9-29-17)26-23-12-20-15-34(27(35)30-24(20)13-25(23)31-32-26)22-3-2-10-33(16-22)14-18-4-6-21(28)7-5-18/h4-9,11-13,22H,2-3,10,14-16H2,1H3,(H,30,35)(H,31,32)/t22-/m1/s1.

What are the key properties of 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 487.01 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).