7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride

C35H43ClFN7O — CID 164852571

About 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride

7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride (PubChem CID 164852571) has the molecular formula C35H43ClFN7O and a molecular weight of 632.23 g/mol. Its IUPAC name is 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
• PubChem CID: 164852571
• Molecular Formula: C35H43ClFN7O
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.32
• IUPAC Name: 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CC[C@@H](N)C5)c(F)cc4c3=O)C2)cn1.Cl
• InChI: InChI=1S/C35H42FN7O.ClH/c1-23-5-6-29(17-39-23)40-12-3-4-30(22-40)42(18-25-9-11-38-24(2)14-25)19-26-20-43(28-7-8-28)33-16-34(41-13-10-27(37)21-41)32(36)15-31(33)35(26)44;/h5-6,9,11,14-17,20,27-28,30H,3-4,7-8,10,12-13,18-19,21-22,37H2,1-2H3;1H/t27-,30+;/m1./s1
• InChIKey: SUDWCFMWFJZCPI-PAIISAKKSA-N
• XLogP: 5.51
• TPSA: 83.52 Ų
• H-Bond Donors: 1
• 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	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride?

The IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride (CID 164852571) is 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride.

What is the SMILES notation for 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride?

The canonical SMILES for 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CC[C@@H](N)C5)c(F)cc4c3=O)C2)cn1.Cl.

What is the InChIKey of 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride?

The InChIKey is SUDWCFMWFJZCPI-PAIISAKKSA-N. The full InChI is InChI=1S/C35H42FN7O.ClH/c1-23-5-6-29(17-39-23)40-12-3-4-30(22-40)42(18-25-9-11-38-24(2)14-25)19-26-20-43(28-7-8-28)33-16-34(41-13-10-27(37)21-41)32(36)15-31(33)35(26)44;/h5-6,9,11,14-17,20,27-28,30H,3-4,7-8,10,12-13,18-19,21-22,37H2,1-2H3;1H/t27-,30+;/m1./s1.

What are the key properties of 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride?

7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride has a molecular weight of 632.23 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride is sourced from PubChem (CID 164852571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).