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

C30H35N3O5 — CID 58615228

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 58615228) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• PubChem CID: 58615228
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• SMILES: CO[C@@H](C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
• InChI: InChI=1S/C30H35N3O5/c1-37-24(18-5-3-2-4-6-18)28(35)32-21-11-12-30(36)22-15-19-9-10-20(27(31)34)25-23(19)29(30,26(21)38-25)13-14-33(22)16-17-7-8-17/h2-6,9-10,17,21-22,24,26,36H,7-8,11-16H2,1H3,(H2,31,34)(H,32,35)/t21-,22-,24-,26+,29+,30-/m1/s1
• InChIKey: NOOACHGAVXAECG-UWUDIXSSSA-N
• XLogP: 2.22
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.22
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-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 58615228) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CO[C@@H](C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1.

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

The InChIKey is NOOACHGAVXAECG-UWUDIXSSSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-37-24(18-5-3-2-4-6-18)28(35)32-21-11-12-30(36)22-15-19-9-10-20(27(31)34)25-23(19)29(30,26(21)38-25)13-14-33(22)16-17-7-8-17/h2-6,9-10,17,21-22,24,26,36H,7-8,11-16H2,1H3,(H2,31,34)(H,32,35)/t21-,22-,24-,26+,29+,30-/m1/s1.

What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 2.22, 7 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-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 58615228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).