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

C28H30N6O4 — CID 58615227

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

(4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 58615227) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-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)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• PubChem CID: 58615227
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: (4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• SMILES: NC(=O)c1ccc2c3c1O[C@H]1[C@H](NC(=O)c4ccc5n[nH]nc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C28H30N6O4/c29-25(35)17-5-3-15-12-21-28(37)8-7-19(30-26(36)16-4-6-18-20(11-16)32-33-31-18)24-27(28,22(15)23(17)38-24)9-10-34(21)13-14-1-2-14/h3-6,11,14,19,21,24,37H,1-2,7-10,12-13H2,(H2,29,35)(H,30,36)(H,31,32,33)/t19-,21-,24+,27+,28-/m1/s1
• InChIKey: CVJHCHUVSYCACO-IBHWKQIPSA-N
• XLogP: 1.42
• TPSA: 146.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-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)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 58615227) is (4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-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)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-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)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is NC(=O)c1ccc2c3c1O[C@H]1[C@H](NC(=O)c4ccc5n[nH]nc5c4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

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

The InChIKey is CVJHCHUVSYCACO-IBHWKQIPSA-N. The full InChI is InChI=1S/C28H30N6O4/c29-25(35)17-5-3-15-12-21-28(37)8-7-19(30-26(36)16-4-6-18-20(11-16)32-33-31-18)24-27(28,22(15)23(17)38-24)9-10-34(21)13-14-1-2-14/h3-6,11,14,19,21,24,37H,1-2,7-10,12-13H2,(H2,29,35)(H,30,36)(H,31,32,33)/t19-,21-,24+,27+,28-/m1/s1.

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

(4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 58615227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).