(4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C28H27N3O6 — CID 91257709

About (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 91257709) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• PubChem CID: 91257709
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
• SMILES: O=C(Nc1ccc2ncoc2c1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
• InChI: InChI=1S/C28H27N3O6/c32-19-6-3-15-9-21-28(35)11-17(26(34)30-16-4-5-18-20(10-16)36-13-29-18)23(33)25-27(28,22(15)24(19)37-25)7-8-31(21)12-14-1-2-14/h3-6,10,13-14,17,21,25,32,35H,1-2,7-9,11-12H2,(H,30,34)/t17?,21-,25+,27+,28-/m1/s1
• InChIKey: GBASZGBMNWPFLH-ULEQVZJMSA-N
• XLogP: 2.53
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The IUPAC name of (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 91257709) is (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

What is the SMILES notation for (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The canonical SMILES for (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is O=C(Nc1ccc2ncoc2c1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.

What is the InChIKey of (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

The InChIKey is GBASZGBMNWPFLH-ULEQVZJMSA-N. The full InChI is InChI=1S/C28H27N3O6/c32-19-6-3-15-9-21-28(35)11-17(26(34)30-16-4-5-18-20(10-16)36-13-29-18)23(33)25-27(28,22(15)24(19)37-25)7-8-31(21)12-14-1-2-14/h3-6,10,13-14,17,21,25,32,35H,1-2,7-9,11-12H2,(H,30,34)/t17?,21-,25+,27+,28-/m1/s1.

What are the key properties of (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?

(4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-N-(1,3-benzoxazol-6-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 91257709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).