3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride

C35H43ClFN7O — CID 164852601

About 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride

3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride (PubChem CID 164852601) has the molecular formula C35H43ClFN7O and a molecular weight of 632.23 g/mol. Its IUPAC name is 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride
• PubChem CID: 164852601
• Molecular Formula: C35H43ClFN7O
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.32
• IUPAC Name: 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride
• SMILES: Cc1ccc(N2CCC[C@H](C(NC(c3cn(C4CC4)c4ccc(F)cc4c3=O)N3CC[C@@H](N)C3)c3ccnc(C)c3)C2)cn1.Cl
• InChI: InChI=1S/C35H42FN7O.ClH/c1-22-5-7-29(18-39-22)41-14-3-4-25(19-41)33(24-11-13-38-23(2)16-24)40-35(42-15-12-27(37)20-42)31-21-43(28-8-9-28)32-10-6-26(36)17-30(32)34(31)44;/h5-7,10-11,13,16-18,21,25,27-28,33,35,40H,3-4,8-9,12,14-15,19-20,37H2,1-2H3;1H/t25-,27+,33?,35?;/m0./s1
• InChIKey: UNPXALCOJAGLTE-VTWZHWBUSA-N
• XLogP: 5.58
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.23
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride?

The IUPAC name of 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride (CID 164852601) is 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride.

What is the SMILES notation for 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride?

The canonical SMILES for 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride is Cc1ccc(N2CCC[C@H](C(NC(c3cn(C4CC4)c4ccc(F)cc4c3=O)N3CC[C@@H](N)C3)c3ccnc(C)c3)C2)cn1.Cl.

What is the InChIKey of 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride?

The InChIKey is UNPXALCOJAGLTE-VTWZHWBUSA-N. The full InChI is InChI=1S/C35H42FN7O.ClH/c1-22-5-7-29(18-39-22)41-14-3-4-25(19-41)33(24-11-13-38-23(2)16-24)40-35(42-15-12-27(37)20-42)31-21-43(28-8-9-28)32-10-6-26(36)17-30(32)34(31)44;/h5-7,10-11,13,16-18,21,25,27-28,33,35,40H,3-4,8-9,12,14-15,19-20,37H2,1-2H3;1H/t25-,27+,33?,35?;/m0./s1.

What are the key properties of 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride?

3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride has a molecular weight of 632.23 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-3-aminopyrrolidin-1-yl]-[[(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one;hydrochloride is sourced from PubChem (CID 164852601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).