1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide

C28H35N3O5 — CID 58615159

About 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide

1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide (PubChem CID 58615159) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide
• PubChem CID: 58615159
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)/C=C2\CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1
• InChI: InChI=1S/C28H35N3O5/c29-26(34)17-6-10-30(11-7-17)22(33)14-19-5-8-28(35)21-13-18-3-4-20(32)24-23(18)27(28,25(19)36-24)9-12-31(21)15-16-1-2-16/h3-4,14,16-17,21,25,32,35H,1-2,5-13,15H2,(H2,29,34)/b19-14+/t21-,25+,27+,28-/m1/s1
• InChIKey: AIKKJYPDWUQUTN-FZHJEMERSA-N
• XLogP: 1.61
• TPSA: 116.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
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 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide (CID 58615159) is 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)/C=C2\CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1.

What is the InChIKey of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide?

The InChIKey is AIKKJYPDWUQUTN-FZHJEMERSA-N. The full InChI is InChI=1S/C28H35N3O5/c29-26(34)17-6-10-30(11-7-17)22(33)14-19-5-8-28(35)21-13-18-3-4-20(32)24-23(18)27(28,25(19)36-24)9-12-31(21)15-16-1-2-16/h3-4,14,16-17,21,25,32,35H,1-2,5-13,15H2,(H2,29,34)/b19-14+/t21-,25+,27+,28-/m1/s1.

What are the key properties of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide?

1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 58615159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).