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

C35H42ClFN6O2 — CID 164852568

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

1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride (PubChem CID 164852568) has the molecular formula C35H42ClFN6O2 and a molecular weight of 633.21 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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: 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
• PubChem CID: 164852568
• Molecular Formula: C35H42ClFN6O2
• Molecular Weight: 633.21 g/mol
• Exact Mass: 632.30
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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](O)C5)c(F)cc4c3=O)C2)cn1.Cl
• InChI: InChI=1S/C35H41FN6O2.ClH/c1-23-5-6-28(17-38-23)39-12-3-4-29(21-39)41(18-25-9-11-37-24(2)14-25)19-26-20-42(27-7-8-27)33-16-34(40-13-10-30(43)22-40)32(36)15-31(33)35(26)44;/h5-6,9,11,14-17,20,27,29-30,43H,3-4,7-8,10,12-13,18-19,21-22H2,1-2H3;1H/t29-,30+;/m0./s1
• InChIKey: OPCDTIQLHISGIB-XCCPJCIBSA-N
• XLogP: 5.55
• TPSA: 77.73 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	633.21
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride (CID 164852568) is 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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](O)C5)c(F)cc4c3=O)C2)cn1.Cl.

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

The InChIKey is OPCDTIQLHISGIB-XCCPJCIBSA-N. The full InChI is InChI=1S/C35H41FN6O2.ClH/c1-23-5-6-28(17-38-23)39-12-3-4-29(21-39)41(18-25-9-11-37-24(2)14-25)19-26-20-42(27-7-8-27)33-16-34(40-13-10-30(43)22-40)32(36)15-31(33)35(26)44;/h5-6,9,11,14-17,20,27,29-30,43H,3-4,7-8,10,12-13,18-19,21-22H2,1-2H3;1H/t29-,30+;/m0./s1.

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

1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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 633.21 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-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 164852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).