N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide

C27H28Cl2N2O4 — CID 70217282

About N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide

N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide (PubChem CID 70217282) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide
• PubChem CID: 70217282
• Molecular Formula: C27H28Cl2N2O4
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C27H28Cl2N2O4/c1-3-11-31-12-10-26-22-15-5-7-20(32)23(22)35-24(26)19(8-9-27(26,34)21(31)14-15)30(2)25(33)16-4-6-17(28)18(29)13-16/h3-7,13,19,21,24,32,34H,1,8-12,14H2,2H3/t19-,21-,24+,26+,27-/m1/s1
• InChIKey: OKFLUQOHNAYPJD-XGTKUTNFSA-N
• XLogP: 4.18
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide?

The IUPAC name of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide (CID 70217282) is N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide.

What is the SMILES notation for N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide?

The canonical SMILES for N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide?

The InChIKey is OKFLUQOHNAYPJD-XGTKUTNFSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c1-3-11-31-12-10-26-22-15-5-7-20(32)23(22)35-24(26)19(8-9-27(26,34)21(31)14-15)30(2)25(33)16-4-6-17(28)18(29)13-16/h3-7,13,19,21,24,32,34H,1,8-12,14H2,2H3/t19-,21-,24+,26+,27-/m1/s1.

What are the key properties of N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide?

N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide has a molecular weight of 515.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dichloro-N-methylbenzamide is sourced from PubChem (CID 70217282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).