N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide

C31H34N2O4S — CID 59934161

About N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide

N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide (PubChem CID 59934161) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide
• PubChem CID: 59934161
• Molecular Formula: C31H34N2O4S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide
• SMILES: CN(C(=O)Cc1cccc2sccc12)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C31H34N2O4S/c1-32(26(35)16-19-3-2-4-24-21(19)10-14-38-24)22-9-11-31(36)25-15-20-7-8-23(34)28-27(20)30(31,29(22)37-28)12-13-33(25)17-18-5-6-18/h2-4,7-8,10,14,18,22,25,29,34,36H,5-6,9,11-13,15-17H2,1H3/t22-,25-,29-,30-,31+/m0/s1
• InChIKey: PDSCRUIIORIAHQ-DLMHKKRDSA-N
• XLogP: 4.24
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide (CID 59934161) is N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide.

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

The canonical SMILES for N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide is CN(C(=O)Cc1cccc2sccc12)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

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

The InChIKey is PDSCRUIIORIAHQ-DLMHKKRDSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-32(26(35)16-19-3-2-4-24-21(19)10-14-38-24)22-9-11-31(36)25-15-20-7-8-23(34)28-27(20)30(31,29(22)37-28)12-13-33(25)17-18-5-6-18/h2-4,7-8,10,14,18,22,25,29,34,36H,5-6,9,11-13,15-17H2,1H3/t22-,25-,29-,30-,31+/m0/s1.

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

N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide has a molecular weight of 530.69 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(1-benzothiophen-4-yl)-N-methylacetamide is sourced from PubChem (CID 59934161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).