6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C29H30N6O — CID 137101194

About 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101194) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 137101194
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• SMILES: Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C3CC3)C[C@H]2c2ccccc2)C(=O)N4)cc(C)n1
• InChI: InChI=1S/C29H30N6O/c1-17-10-20(11-18(2)30-17)28-23-12-21-14-35(29(36)31-25(21)13-26(23)32-33-28)27-16-34(22-8-9-22)15-24(27)19-6-4-3-5-7-19/h3-7,10-13,22,24,27H,8-9,14-16H2,1-2H3,(H,31,36)(H,32,33)/t24-,27+/m0/s1
• InChIKey: PVVFUNAJQDTVSK-RPLLCQBOSA-N
• XLogP: 5.22
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101194) is 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

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

The canonical SMILES for 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C3CC3)C[C@H]2c2ccccc2)C(=O)N4)cc(C)n1.

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

The InChIKey is PVVFUNAJQDTVSK-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H30N6O/c1-17-10-20(11-18(2)30-17)28-23-12-21-14-35(29(36)31-25(21)13-26(23)32-33-28)27-16-34(22-8-9-22)15-24(27)19-6-4-3-5-7-19/h3-7,10-13,22,24,27H,8-9,14-16H2,1-2H3,(H,31,36)(H,32,33)/t24-,27+/m0/s1.

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

6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 478.60 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).