7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid

C38H44FN7O3 — CID 175201810

About 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid

7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid (PubChem CID 175201810) has the molecular formula C38H44FN7O3 and a molecular weight of 665.81 g/mol. Its IUPAC name is 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
• PubChem CID: 175201810
• Molecular Formula: C38H44FN7O3
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.35
• IUPAC Name: 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCN(C(=O)O)C6(CC6)C5)c(F)cc4c3=O)C2)cn1
• InChI: InChI=1S/C38H44FN7O3/c1-25-5-6-30(19-41-25)42-13-3-4-31(23-42)44(20-27-9-12-40-26(2)16-27)21-28-22-45(29-7-8-29)34-18-35(33(39)17-32(34)36(28)47)43-14-15-46(37(48)49)38(24-43)10-11-38/h5-6,9,12,16-19,22,29,31H,3-4,7-8,10-11,13-15,20-21,23-24H2,1-2H3,(H,48,49)/t31-/m0/s1
• InChIKey: WPNOQHBWVNIQMN-HKBQPEDESA-N
• XLogP: 5.89
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?

The IUPAC name of 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid (CID 175201810) is 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid.

What is the SMILES notation for 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?

The canonical SMILES for 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCN(C(=O)O)C6(CC6)C5)c(F)cc4c3=O)C2)cn1.

What is the InChIKey of 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?

The InChIKey is WPNOQHBWVNIQMN-HKBQPEDESA-N. The full InChI is InChI=1S/C38H44FN7O3/c1-25-5-6-30(19-41-25)42-13-3-4-31(23-42)44(20-27-9-12-40-26(2)16-27)21-28-22-45(29-7-8-29)34-18-35(33(39)17-32(34)36(28)47)43-14-15-46(37(48)49)38(24-43)10-11-38/h5-6,9,12,16-19,22,29,31H,3-4,7-8,10-11,13-15,20-21,23-24H2,1-2H3,(H,48,49)/t31-/m0/s1.

What are the key properties of 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?

7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid has a molecular weight of 665.81 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid is sourced from PubChem (CID 175201810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).