1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid

C37H43FN6O3 — CID 156752678

About 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid

1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid (PubChem CID 156752678) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid
• PubChem CID: 156752678
• Molecular Formula: C37H43FN6O3
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.34
• IUPAC Name: 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid
• SMILES: Cc1ccc(N2CCCC(N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC(C(=O)O)CC5)c(F)cc4c3=O)C2)cn1
• InChI: InChI=1S/C37H43FN6O3/c1-24-5-6-30(19-40-24)42-13-3-4-31(23-42)43(20-26-9-12-39-25(2)16-26)21-28-22-44(29-7-8-29)34-18-35(33(38)17-32(34)36(28)45)41-14-10-27(11-15-41)37(46)47/h5-6,9,12,16-19,22,27,29,31H,3-4,7-8,10-11,13-15,20-21,23H2,1-2H3,(H,46,47)
• InChIKey: BPNJBALWVCCZHG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid (CID 156752678) is 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid is Cc1ccc(N2CCCC(N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC(C(=O)O)CC5)c(F)cc4c3=O)C2)cn1.

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

The InChIKey is BPNJBALWVCCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-24-5-6-30(19-40-24)42-13-3-4-31(23-42)43(20-26-9-12-39-25(2)16-26)21-28-22-44(29-7-8-29)34-18-35(33(38)17-32(34)36(28)45)41-14-10-27(11-15-41)37(46)47/h5-6,9,12,16-19,22,27,29,31H,3-4,7-8,10-11,13-15,20-21,23H2,1-2H3,(H,46,47).

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

1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid has a molecular weight of 638.79 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156752678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).