N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide

C30H29N5O5S — CID 90962748

About N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide

N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide (PubChem CID 90962748) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide
• PubChem CID: 90962748
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1ccc2ncccc2c1
• InChI: InChI=1S/C30H29N5O5S/c36-27-20-35(41(39,40)28-12-4-5-15-32-28)17-7-11-25(27)33-30(38)26(18-21-8-2-1-3-9-21)34-29(37)23-13-14-24-22(19-23)10-6-16-31-24/h1-6,8-10,12-16,19,25-26H,7,11,17-18,20H2,(H,33,38)(H,34,37)/t25-,26?/m0/s1
• InChIKey: JZRRJMPHQLQNNC-PMCHYTPCSA-N
• XLogP: 2.51
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide?

The IUPAC name of N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide (CID 90962748) is N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide.

What is the SMILES notation for N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide?

The canonical SMILES for N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide is O=C(NC(Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1ccc2ncccc2c1.

What is the InChIKey of N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide?

The InChIKey is JZRRJMPHQLQNNC-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H29N5O5S/c36-27-20-35(41(39,40)28-12-4-5-15-32-28)17-7-11-25(27)33-30(38)26(18-21-8-2-1-3-9-21)34-29(37)23-13-14-24-22(19-23)10-6-16-31-24/h1-6,8-10,12-16,19,25-26H,7,11,17-18,20H2,(H,33,38)(H,34,37)/t25-,26?/m0/s1.

What are the key properties of N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide?

N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-phenylpropan-2-yl]quinoline-6-carboxamide is sourced from PubChem (CID 90962748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).