(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide

C25H29N3O6S — CID 92714875

About (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide

(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide (PubChem CID 92714875) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 92714875
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide
• SMILES: CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21
• InChI: InChI=1S/C25H29N3O6S/c1-17(29)28-11-3-4-19-13-21(7-8-22(19)28)35(31,32)27-10-2-5-20(15-27)25(30)26-14-18-6-9-23-24(12-18)34-16-33-23/h6-9,12-13,20H,2-5,10-11,14-16H2,1H3,(H,26,30)/t20-/m0/s1
• InChIKey: HKSLZICYMYHSRK-FQEVSTJZSA-N
• XLogP: 2.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide (CID 92714875) is (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21.

What is the InChIKey of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide?

The InChIKey is HKSLZICYMYHSRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17(29)28-11-3-4-19-13-21(7-8-22(19)28)35(31,32)27-10-2-5-20(15-27)25(30)26-14-18-6-9-23-24(12-18)34-16-33-23/h6-9,12-13,20H,2-5,10-11,14-16H2,1H3,(H,26,30)/t20-/m0/s1.

What are the key properties of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide?

(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92714875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).