(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide

C35H39BrN2O4S — CID 70220503

About (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 70220503) has the molecular formula C35H39BrN2O4S and a molecular weight of 663.68 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
• PubChem CID: 70220503
• Molecular Formula: C35H39BrN2O4S
• Molecular Weight: 663.68 g/mol
• Exact Mass: 662.18
• IUPAC Name: (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
• SMILES: CC(C)CN(C(=O)/C=C/c1cc(Br)cs1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)C1O5
• InChI: InChI=1S/C35H39BrN2O4S/c1-22(2)20-38(30(40)11-9-26-19-25(36)21-43-26)27-12-14-35(41)29-18-24-8-10-28(39)32-31(24)34(35,33(27)42-32)15-17-37(29)16-13-23-6-4-3-5-7-23/h3-11,19,21-22,27,29,33,39,41H,12-18,20H2,1-2H3/b11-9+/t27?,29-,33?,34+,35-/m1/s1
• InChIKey: NJRQAQXAINSZRU-GCEFKPOTSA-N
• XLogP: 6.18
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (CID 70220503) is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1cc(Br)cs1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)C1O5.

What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The InChIKey is NJRQAQXAINSZRU-GCEFKPOTSA-N. The full InChI is InChI=1S/C35H39BrN2O4S/c1-22(2)20-38(30(40)11-9-26-19-25(36)21-43-26)27-12-14-35(41)29-18-24-8-10-28(39)32-31(24)34(35,33(27)42-32)15-17-37(29)16-13-23-6-4-3-5-7-23/h3-11,19,21-22,27,29,33,39,41H,12-18,20H2,1-2H3/b11-9+/t27?,29-,33?,34+,35-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 663.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 70220503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).