N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide

C28H33N5O6S — CID 21036463

About N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide

N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 21036463) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide
• PubChem CID: 21036463
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCC(C)N(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
• InChI: InChI=1S/C28H33N5O6S/c1-18(2)16-24(31-27(35)23-14-12-20-8-4-5-9-21(20)29-23)28(36)30-22-13-11-19(3)33(17-25(22)34)40(38,39)26-10-6-7-15-32(26)37/h4-10,12,14-15,18-19,22,24H,11,13,16-17H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: MMPJBPJZVAYZOV-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 152.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 21036463) is N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCC(C)N(S(=O)(=O)c2cccc[n+]2[O-])CC1=O.

What is the InChIKey of N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide?

The InChIKey is MMPJBPJZVAYZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-18(2)16-24(31-27(35)23-14-12-20-8-4-5-9-21(20)29-23)28(36)30-22-13-11-19(3)33(17-25(22)34)40(38,39)26-10-6-7-15-32(26)37/h4-10,12,14-15,18-19,22,24H,11,13,16-17H2,1-3H3,(H,30,36)(H,31,35).

What are the key properties of N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide?

N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 21036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).