(E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

C31H30ClN3O4 — CID 10626348

About (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 10626348) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 10626348
• Molecular Formula: C31H30ClN3O4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.19
• IUPAC Name: (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide
• SMILES: N#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C31H30ClN3O4/c32-22-7-3-19(4-8-22)5-10-26(37)34-31-12-11-23(36)29-30(31)13-15-35(18-20-1-2-20)25(31)17-21-6-9-24(38-16-14-33)28(39-29)27(21)30/h3-10,20,25,29H,1-2,11-13,15-18H2,(H,34,37)/b10-5+/t25-,29+,30+,31-/m1/s1
• InChIKey: ZBEAPJFBGFTEGP-XHHGYVPCSA-N
• XLogP: 4.21
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide (CID 10626348) is (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is N#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?

The InChIKey is ZBEAPJFBGFTEGP-XHHGYVPCSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c32-22-7-3-19(4-8-22)5-10-26(37)34-31-12-11-23(36)29-30(31)13-15-35(18-20-1-2-20)25(31)17-21-6-9-24(38-16-14-33)28(39-29)27(21)30/h3-10,20,25,29H,1-2,11-13,15-18H2,(H,34,37)/b10-5+/t25-,29+,30+,31-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide?

(E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 544.05 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,7aR,12bR)-9-(cyanomethoxy)-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 10626348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).