1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one

C37H44FN7O — CID 170336589

About 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one

1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one (PubChem CID 170336589) has the molecular formula C37H44FN7O and a molecular weight of 621.81 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
• PubChem CID: 170336589
• Molecular Formula: C37H44FN7O
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.36
• IUPAC Name: 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4c(F)c(N5CCNC6(CC6)C5)ccc4c3=O)C2)cn1
• InChI: InChI=1S/C37H44FN7O/c1-25-5-6-30(19-40-25)42-16-3-4-31(23-42)44(20-27-11-14-39-26(2)18-27)21-28-22-45(29-7-8-29)35-32(36(28)46)9-10-33(34(35)38)43-17-15-41-37(24-43)12-13-37/h5-6,9-11,14,18-19,22,29,31,41H,3-4,7-8,12-13,15-17,20-21,23-24H2,1-2H3/t31-/m0/s1
• InChIKey: JKKFCRBPJNXHHX-HKBQPEDESA-N
• XLogP: 5.50
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one?

The IUPAC name of 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one (CID 170336589) is 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one.

What is the SMILES notation for 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one?

The canonical SMILES for 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4c(F)c(N5CCNC6(CC6)C5)ccc4c3=O)C2)cn1.

What is the InChIKey of 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one?

The InChIKey is JKKFCRBPJNXHHX-HKBQPEDESA-N. The full InChI is InChI=1S/C37H44FN7O/c1-25-5-6-30(19-40-25)42-16-3-4-31(23-42)44(20-27-11-14-39-26(2)18-27)21-28-22-45(29-7-8-29)35-32(36(28)46)9-10-33(34(35)38)43-17-15-41-37(24-43)12-13-37/h5-6,9-11,14,18-19,22,29,31,41H,3-4,7-8,12-13,15-17,20-21,23-24H2,1-2H3/t31-/m0/s1.

What are the key properties of 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one?

1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one has a molecular weight of 621.81 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one is sourced from PubChem (CID 170336589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).