6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C27H35FN6O — CID 138374431

About 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138374431) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
• PubChem CID: 138374431
• Molecular Formula: C27H35FN6O
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.29
• IUPAC Name: 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
• SMILES: Cc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCCN(Cc6ccc(F)cc6)C5)CC4CC32)ccn1
• InChI: InChI=1S/C27H35FN6O/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/h4-9,11,20,22-26,31-32H,2-3,10,12-16H2,1H3,(H,30,35)/t20?,22-,23?,24?,25?,26?/m1/s1
• InChIKey: NZYSXQBCBWCOOL-NWLQNPIFSA-N
• XLogP: 3.13
• TPSA: 72.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?

The IUPAC name of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138374431) is 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

What is the SMILES notation for 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?

The canonical SMILES for 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is Cc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCCN(Cc6ccc(F)cc6)C5)CC4CC32)ccn1.

What is the InChIKey of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?

The InChIKey is NZYSXQBCBWCOOL-NWLQNPIFSA-N. The full InChI is InChI=1S/C27H35FN6O/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/h4-9,11,20,22-26,31-32H,2-3,10,12-16H2,1H3,(H,30,35)/t20?,22-,23?,24?,25?,26?/m1/s1.

What are the key properties of 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?

6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 478.62 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138374431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).