2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid

C31H38N2O5 — CID 87618963

About 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid

2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid (PubChem CID 87618963) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid
• PubChem CID: 87618963
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid
• SMILES: O=C(O)CN(OCCCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C31H38N2O5/c34-26-13-10-22-17-25-23-11-12-24(33(19-27(35)36)37-16-4-7-20-5-2-1-3-6-20)30-31(23,28(22)29(26)38-30)14-15-32(25)18-21-8-9-21/h1-3,5-6,10,13,21,23-25,30,34H,4,7-9,11-12,14-19H2,(H,35,36)/t23-,24+,25+,30-,31-/m0/s1
• InChIKey: KEORCJULNSBLRR-KYXQQXELSA-N
• XLogP: 4.16
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid?

The IUPAC name of 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid (CID 87618963) is 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid.

What is the SMILES notation for 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid?

The canonical SMILES for 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid is O=C(O)CN(OCCCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid?

The InChIKey is KEORCJULNSBLRR-KYXQQXELSA-N. The full InChI is InChI=1S/C31H38N2O5/c34-26-13-10-22-17-25-23-11-12-24(33(19-27(35)36)37-16-4-7-20-5-2-1-3-6-20)30-31(23,28(22)29(26)38-30)14-15-32(25)18-21-8-9-21/h1-3,5-6,10,13,21,23-25,30,34H,4,7-9,11-12,14-19H2,(H,35,36)/t23-,24+,25+,30-,31-/m0/s1.

What are the key properties of 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid?

2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid has a molecular weight of 518.65 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]acetic acid is sourced from PubChem (CID 87618963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).