(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

C31H35N3O6 — CID 163952286

About (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 163952286) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 163952286
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
• InChI: InChI=1S/C31H35N3O6/c1-18-4-3-5-19(14-18)8-9-26(36)32(2)22-10-11-31(37)25-15-21-23(34(38)39)16-24(35)28-27(21)30(31,29(22)40-28)12-13-33(25)17-20-6-7-20/h3-5,8-9,14,16,20,22,25,29,35,37H,6-7,10-13,15,17H2,1-2H3/b9-8+/t22-,25+,29-,30-,31+/m0/s1
• InChIKey: SAJJCNATLBINTN-JUBPVRNESA-N
• XLogP: 3.71
• TPSA: 116.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (CID 163952286) is (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1.

What is the InChIKey of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is SAJJCNATLBINTN-JUBPVRNESA-N. The full InChI is InChI=1S/C31H35N3O6/c1-18-4-3-5-19(14-18)8-9-26(36)32(2)22-10-11-31(37)25-15-21-23(34(38)39)16-24(35)28-27(21)30(31,29(22)40-28)12-13-33(25)17-20-6-7-20/h3-5,8-9,14,16,20,22,25,29,35,37H,6-7,10-13,15,17H2,1-2H3/b9-8+/t22-,25+,29-,30-,31+/m0/s1.

What are the key properties of (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 545.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 163952286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).