[(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate

C25H32N2O5 — CID 118722709

About [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate

[(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate (PubChem CID 118722709) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 118722709
• Molecular Formula: C25H32N2O5
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.23
• IUPAC Name: [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate
• SMILES: O=C(O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)[C@@H]1CCCN1
• InChI: InChI=1S/C25H32N2O5/c28-17-6-5-15-12-19-25(30)8-7-18(31-23(29)16-2-1-10-26-16)22-24(25,20(15)21(17)32-22)9-11-27(19)13-14-3-4-14/h5-6,14,16,18-19,22,26,28,30H,1-4,7-13H2/t16-,18+,19+,22-,24-,25+/m0/s1
• InChIKey: UATYGVMLLNHXJE-ORGHAJBWSA-N
• XLogP: 1.62
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate (CID 118722709) is [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate is O=C(O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)[C@@H]1CCCN1.

What is the InChIKey of [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is UATYGVMLLNHXJE-ORGHAJBWSA-N. The full InChI is InChI=1S/C25H32N2O5/c28-17-6-5-15-12-19-25(30)8-7-18(31-23(29)16-2-1-10-26-16)22-24(25,20(15)21(17)32-22)9-11-27(19)13-14-3-4-14/h5-6,14,16,18-19,22,26,28,30H,1-4,7-13H2/t16-,18+,19+,22-,24-,25+/m0/s1.

What are the key properties of [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate?

[(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7R,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] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 118722709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).