(4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine

C34H38N2O — CID 141087659

About (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine

(4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine (PubChem CID 141087659) has the molecular formula C34H38N2O and a molecular weight of 490.69 g/mol. Its IUPAC name is (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine.

Molecular Properties

• Compound Name: (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
• PubChem CID: 141087659
• Molecular Formula: C34H38N2O
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.30
• IUPAC Name: (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
• SMILES: c1ccc(CN(Cc2ccccc2)[C@@H]2CC[C@H]3[C@H]4Cc5cccc6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
• InChI: InChI=1S/C34H38N2O/c1-3-8-24(9-4-1)22-36(23-25-10-5-2-6-11-25)29-17-16-28-30-20-27-12-7-13-31-32(27)34(28,33(29)37-31)18-19-35(30)21-26-14-15-26/h1-13,26,28-30,33H,14-23H2/t28-,29+,30+,33-,34-/m0/s1
• InChIKey: OWHCNPFEEVQLOI-PLZDBGLOSA-N
• XLogP: 6.21
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?

The IUPAC name of (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine (CID 141087659) is (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine.

What is the SMILES notation for (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?

The canonical SMILES for (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine is c1ccc(CN(Cc2ccccc2)[C@@H]2CC[C@H]3[C@H]4Cc5cccc6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.

What is the InChIKey of (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?

The InChIKey is OWHCNPFEEVQLOI-PLZDBGLOSA-N. The full InChI is InChI=1S/C34H38N2O/c1-3-8-24(9-4-1)22-36(23-25-10-5-2-6-11-25)29-17-16-28-30-20-27-12-7-13-31-32(27)34(28,33(29)37-31)18-19-35(30)21-26-14-15-26/h1-13,26,28-30,33H,14-23H2/t28-,29+,30+,33-,34-/m0/s1.

What are the key properties of (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine?

(4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine has a molecular weight of 490.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine is sourced from PubChem (CID 141087659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).