N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

C32H35FN4O4 — CID 178013811

About N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 178013811) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
• PubChem CID: 178013811
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
• SMILES: COc1ccc([C@H](C)NC(=O)C2CCCCN2C(=O)CNC(=O)c2ccc3cc(F)ccc3n2)c(/C=C/C2CC2)c1
• InChI: InChI=1S/C32H35FN4O4/c1-20(26-13-12-25(41-2)18-22(26)9-8-21-6-7-21)35-32(40)29-5-3-4-16-37(29)30(38)19-34-31(39)28-14-10-23-17-24(33)11-15-27(23)36-28/h8-15,17-18,20-21,29H,3-7,16,19H2,1-2H3,(H,34,39)(H,35,40)/b9-8+/t20-,29?/m0/s1
• InChIKey: NUUHQYHEMFFSTB-CJJOQAGUSA-N
• XLogP: 4.79
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?

The IUPAC name of N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (CID 178013811) is N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.

What is the SMILES notation for N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?

The canonical SMILES for N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is COc1ccc([C@H](C)NC(=O)C2CCCCN2C(=O)CNC(=O)c2ccc3cc(F)ccc3n2)c(/C=C/C2CC2)c1.

What is the InChIKey of N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?

The InChIKey is NUUHQYHEMFFSTB-CJJOQAGUSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-20(26-13-12-25(41-2)18-22(26)9-8-21-6-7-21)35-32(40)29-5-3-4-16-37(29)30(38)19-34-31(39)28-14-10-23-17-24(33)11-15-27(23)36-28/h8-15,17-18,20-21,29H,3-7,16,19H2,1-2H3,(H,34,39)(H,35,40)/b9-8+/t20-,29?/m0/s1.

What are the key properties of N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?

N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 178013811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).