(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C29H33N3O4S — CID 58615119

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 58615119) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• PubChem CID: 58615119
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• SMILES: CSc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(C(N)=O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
• InChI: InChI=1S/C29H33N3O4S/c1-37-19-7-4-17(5-8-19)27(34)31-21-10-11-29(35)22-14-18-6-9-20(26(30)33)24-23(18)28(29,25(21)36-24)12-13-32(22)15-16-2-3-16/h4-9,16,21-22,25,35H,2-3,10-15H2,1H3,(H2,30,33)(H,31,34)/t21-,22-,25+,28+,29-/m1/s1
• InChIKey: IWJGTHRCJLKXIS-XMIZWXNKSA-N
• XLogP: 2.87
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 58615119) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The canonical SMILES for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CSc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(C(N)=O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.

What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The InChIKey is IWJGTHRCJLKXIS-XMIZWXNKSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-37-19-7-4-17(5-8-19)27(34)31-21-10-11-29(35)22-14-18-6-9-20(26(30)33)24-23(18)28(29,25(21)36-24)12-13-32(22)15-16-2-3-16/h4-9,16,21-22,25,35H,2-3,10-15H2,1H3,(H2,30,33)(H,31,34)/t21-,22-,25+,28+,29-/m1/s1.

What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 58615119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).