N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide

C28H32N2O7S — CID 44609213

About N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide (PubChem CID 44609213) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide
• PubChem CID: 44609213
• Molecular Formula: C28H32N2O7S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CC[N+]4([O-])CC3CC3)[C@H]2O6)cc1
• InChI: InChI=1S/C28H32N2O7S/c1-38(35,36)19-7-4-17(5-8-19)26(32)29-20-10-11-28(33)22-14-18-6-9-21(31)24-23(18)27(28,25(20)37-24)12-13-30(22,34)15-16-2-3-16/h4-9,16,20,22,25,31,33H,2-3,10-15H2,1H3,(H,29,32)/t20-,22-,25+,27?,28-,30?/m1/s1
• InChIKey: DKFVQNLXDQBIKW-AHKDYBLYSA-N
• XLogP: 2.17
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide?

The IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide (CID 44609213) is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide.

What is the SMILES notation for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide?

The canonical SMILES for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CC[N+]4([O-])CC3CC3)[C@H]2O6)cc1.

What is the InChIKey of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide?

The InChIKey is DKFVQNLXDQBIKW-AHKDYBLYSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-38(35,36)19-7-4-17(5-8-19)26(32)29-20-10-11-28(33)22-14-18-6-9-21(31)24-23(18)27(28,25(20)37-24)12-13-30(22,34)15-16-2-3-16/h4-9,16,20,22,25,31,33H,2-3,10-15H2,1H3,(H,29,32)/t20-,22-,25+,27?,28-,30?/m1/s1.

What are the key properties of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide?

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide has a molecular weight of 540.64 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 44609213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).