4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one

C30H35N7O2 — CID 89453662

About 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one (PubChem CID 89453662) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
• PubChem CID: 89453662
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
• SMILES: O=C1CCCN1CCCNc1ccc2c(N[C@H]3CN4CCC3CC4)c(-c3nc4ccccc4[nH]3)c(=O)[nH]c2c1
• InChI: InChI=1S/C30H35N7O2/c38-26-7-3-13-37(26)14-4-12-31-20-8-9-21-24(17-20)35-30(39)27(29-33-22-5-1-2-6-23(22)34-29)28(21)32-25-18-36-15-10-19(25)11-16-36/h1-2,5-6,8-9,17,19,25,31H,3-4,7,10-16,18H2,(H,33,34)(H2,32,35,39)/t25-/m0/s1
• InChIKey: VHQXNFDPAADZFK-VWLOTQADSA-N
• XLogP: 4.00
• TPSA: 109.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?

The IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one (CID 89453662) is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one.

What is the SMILES notation for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?

The canonical SMILES for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one is O=C1CCCN1CCCNc1ccc2c(N[C@H]3CN4CCC3CC4)c(-c3nc4ccccc4[nH]3)c(=O)[nH]c2c1.

What is the InChIKey of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?

The InChIKey is VHQXNFDPAADZFK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N7O2/c38-26-7-3-13-37(26)14-4-12-31-20-8-9-21-24(17-20)35-30(39)27(29-33-22-5-1-2-6-23(22)34-29)28(21)32-25-18-36-15-10-19(25)11-16-36/h1-2,5-6,8-9,17,19,25,31H,3-4,7,10-16,18H2,(H,33,34)(H2,32,35,39)/t25-/m0/s1.

What are the key properties of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one has a molecular weight of 525.66 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one is sourced from PubChem (CID 89453662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).