1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C23H30N3O3S+ — CID 9463690

About 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 9463690) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 9463690
• Molecular Formula: C23H30N3O3S+
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.20
• IUPAC Name: 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc21
• InChI: InChI=1S/C23H29N3O3S/c1-30(28,29)26-14-6-9-18-15-19(10-11-22(18)26)23(27)24-16-20-7-2-3-8-21(20)17-25-12-4-5-13-25/h2-3,7-8,10-11,15H,4-6,9,12-14,16-17H2,1H3,(H,24,27)/p+1
• InChIKey: WVHSQKODCRQBBR-UHFFFAOYSA-O
• XLogP: 1.51
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 9463690) is 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc21.

What is the InChIKey of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is WVHSQKODCRQBBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-30(28,29)26-14-6-9-18-15-19(10-11-22(18)26)23(27)24-16-20-7-2-3-8-21(20)17-25-12-4-5-13-25/h2-3,7-8,10-11,15H,4-6,9,12-14,16-17H2,1H3,(H,24,27)/p+1.

What are the key properties of 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?

1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 9463690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).