1-[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-3-carboxamide

C28H35N3O5 — CID 91129879

About 1-[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-3-carboxamide

1-[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-3-carboxamide (PubChem CID 91129879) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[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-3-carboxamide.

Molecular Properties

• Compound Name: 1-[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-3-carboxamide
• PubChem CID: 91129879
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 1-[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-3-carboxamide
• SMILES: NC(=O)C1CCCN(C(=O)C=C2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1
• InChI: InChI=1S/C28H35N3O5/c29-26(34)19-2-1-10-31(15-19)22(33)13-18-7-8-28(35)21-12-17-5-6-20(32)24-23(17)27(28,25(18)36-24)9-11-30(21)14-16-3-4-16/h5-6,13,16,19,21,25,32,35H,1-4,7-12,14-15H2,(H2,29,34)/t19?,21-,25+,27+,28-/m1/s1
• InChIKey: UAZDXBXQBMYRSQ-WMPKRYDNSA-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-[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-3-carboxamide?

The IUPAC name of 1-[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-3-carboxamide (CID 91129879) is 1-[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-3-carboxamide.

What is the SMILES notation for 1-[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-3-carboxamide?

The canonical SMILES for 1-[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-3-carboxamide is NC(=O)C1CCCN(C(=O)C=C2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1.

What is the InChIKey of 1-[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-3-carboxamide?

The InChIKey is UAZDXBXQBMYRSQ-WMPKRYDNSA-N. The full InChI is InChI=1S/C28H35N3O5/c29-26(34)19-2-1-10-31(15-19)22(33)13-18-7-8-28(35)21-12-17-5-6-20(32)24-23(17)27(28,25(18)36-24)9-11-30(21)14-16-3-4-16/h5-6,13,16,19,21,25,32,35H,1-4,7-12,14-15H2,(H2,29,34)/t19?,21-,25+,27+,28-/m1/s1.

What are the key properties of 1-[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-3-carboxamide?

1-[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-3-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-[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-3-carboxamide is sourced from PubChem (CID 91129879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).