5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide

C44H45FN4O6 — CID 175336937

About 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide

5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide (PubChem CID 175336937) has the molecular formula C44H45FN4O6 and a molecular weight of 744.86 g/mol. Its IUPAC name is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide
• PubChem CID: 175336937
• Molecular Formula: C44H45FN4O6
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.33
• IUPAC Name: 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide
• SMILES: COc1ccc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)c4cc(O)c5c6c4C[C@@H]4[C@@H]7C=C[C@H](O)[C@H](O5)[C@]67CCN4C)n3c2)c(F)c1
• InChI: InChI=1S/C44H45FN4O6/c1-21-13-22(2)47-43(53)32(21)19-46-42(52)30-15-26-14-25(28-8-7-27(54-6)16-34(28)45)20-49(26)39(24(30)4)23(3)29-18-37(51)40-38-31(29)17-35-33-9-10-36(50)41(55-40)44(33,38)11-12-48(35)5/h7-10,13-16,18,20,23,33,35-36,41,50-51H,11-12,17,19H2,1-6H3,(H,46,52)(H,47,53)/t23?,33-,35+,36-,41-,44-/m0/s1
• InChIKey: WWAGWAGALDHHPB-IMIVKOHISA-N
• XLogP: 5.96
• TPSA: 128.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide?

The IUPAC name of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide (CID 175336937) is 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide.

What is the SMILES notation for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide?

The canonical SMILES for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide is COc1ccc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)c4cc(O)c5c6c4C[C@@H]4[C@@H]7C=C[C@H](O)[C@H](O5)[C@]67CCN4C)n3c2)c(F)c1.

What is the InChIKey of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide?

The InChIKey is WWAGWAGALDHHPB-IMIVKOHISA-N. The full InChI is InChI=1S/C44H45FN4O6/c1-21-13-22(2)47-43(53)32(21)19-46-42(52)30-15-26-14-25(28-8-7-27(54-6)16-34(28)45)20-49(26)39(24(30)4)23(3)29-18-37(51)40-38-31(29)17-35-33-9-10-36(50)41(55-40)44(33,38)11-12-48(35)5/h7-10,13-16,18,20,23,33,35-36,41,50-51H,11-12,17,19H2,1-6H3,(H,46,52)(H,47,53)/t23?,33-,35+,36-,41-,44-/m0/s1.

What are the key properties of 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide?

5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide has a molecular weight of 744.86 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-6-methylindolizine-7-carboxamide is sourced from PubChem (CID 175336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).