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

C36H44ClFN6O2 — CID 164852597

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

3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride (PubChem CID 164852597) has the molecular formula C36H44ClFN6O2 and a molecular weight of 647.24 g/mol. Its IUPAC name is 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride
• PubChem CID: 164852597
• Molecular Formula: C36H44ClFN6O2
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.32
• IUPAC Name: 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride
• SMILES: Cc1cc(C(NCc2c[nH]c3cc(N4CCC[C@H](O)C4)c(F)cc3c2=O)[C@H]2CCCN(c3cnc(C)cc3C3CC3)C2)ccn1.Cl
• InChI: InChI=1S/C36H43FN6O2.ClH/c1-22-13-25(9-10-38-22)35(26-5-3-11-42(20-26)34-19-39-23(2)14-29(34)24-7-8-24)41-18-27-17-40-32-16-33(31(37)15-30(32)36(27)45)43-12-4-6-28(44)21-43;/h9-10,13-17,19,24,26,28,35,41,44H,3-8,11-12,18,20-21H2,1-2H3,(H,40,45);1H/t26-,28-,35?;/m0./s1
• InChIKey: IXUPGUYTFFYMCJ-HLUWWQEGSA-N
• XLogP: 6.08
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride (CID 164852597) is 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride.

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

The canonical SMILES for 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride is Cc1cc(C(NCc2c[nH]c3cc(N4CCC[C@H](O)C4)c(F)cc3c2=O)[C@H]2CCCN(c3cnc(C)cc3C3CC3)C2)ccn1.Cl.

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

The InChIKey is IXUPGUYTFFYMCJ-HLUWWQEGSA-N. The full InChI is InChI=1S/C36H43FN6O2.ClH/c1-22-13-25(9-10-38-22)35(26-5-3-11-42(20-26)34-19-39-23(2)14-29(34)24-7-8-24)41-18-27-17-40-32-16-33(31(37)15-30(32)36(27)45)43-12-4-6-28(44)21-43;/h9-10,13-17,19,24,26,28,35,41,44H,3-8,11-12,18,20-21H2,1-2H3,(H,40,45);1H/t26-,28-,35?;/m0./s1.

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

3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride has a molecular weight of 647.24 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[(3S)-1-(4-cyclopropyl-6-methyl-3-pyridinyl)piperidin-3-yl]-(2-methyl-4-pyridinyl)methyl]amino]methyl]-6-fluoro-7-[(3S)-3-hydroxypiperidin-1-yl]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 164852597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).