ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate

C29H36N2O7 — CID 91362789

About ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate (PubChem CID 91362789) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate
• PubChem CID: 91362789
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CC1
• InChI: InChI=1S/C29H36N2O7/c1-2-37-27(35)17-7-10-30(11-8-17)26(34)19-14-29(36)21-13-18-5-6-20(32)24-22(18)28(29,25(38-24)23(19)33)9-12-31(21)15-16-3-4-16/h5-6,16-17,19,21,25,32,36H,2-4,7-15H2,1H3/t19?,21-,25+,28+,29-/m1/s1
• InChIKey: WGGRMKZIBOTMOT-BPNMELRZSA-N
• XLogP: 1.55
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate (CID 91362789) is ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CC1.

What is the InChIKey of ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate?

The InChIKey is WGGRMKZIBOTMOT-BPNMELRZSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-2-37-27(35)17-7-10-30(11-8-17)26(34)19-14-29(36)21-13-18-5-6-20(32)24-22(18)28(29,25(38-24)23(19)33)9-12-31(21)15-16-3-4-16/h5-6,16-17,19,21,25,32,36H,2-4,7-15H2,1H3/t19?,21-,25+,28+,29-/m1/s1.

What are the key properties of ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 91362789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).