7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one

C30H31ClFN5O2 — CID 155406336

About 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one

7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one (PubChem CID 155406336) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one
• PubChem CID: 155406336
• Molecular Formula: C30H31ClFN5O2
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one
• SMILES: COc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)C2CCCN(c3cccnc3)C2)ccn1
• InChI: InChI=1S/C30H31ClFN5O2/c1-39-29-12-20(8-10-34-29)16-36(24-5-3-11-35(19-24)23-4-2-9-33-15-23)17-21-18-37(22-6-7-22)28-14-26(31)27(32)13-25(28)30(21)38/h2,4,8-10,12-15,18,22,24H,3,5-7,11,16-17,19H2,1H3
• InChIKey: XPHUYDONLNVHFS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one?

The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one (CID 155406336) is 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one is COc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)C2CCCN(c3cccnc3)C2)ccn1.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one?

The InChIKey is XPHUYDONLNVHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-39-29-12-20(8-10-34-29)16-36(24-5-3-11-35(19-24)23-4-2-9-33-15-23)17-21-18-37(22-6-7-22)28-14-26(31)27(32)13-25(28)30(21)38/h2,4,8-10,12-15,18,22,24H,3,5-7,11,16-17,19H2,1H3.

What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one?

7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one has a molecular weight of 548.06 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one is sourced from PubChem (CID 155406336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).