1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

C50H63N3O9 — CID 6671166

About 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (PubChem CID 6671166) has the molecular formula C50H63N3O9 and a molecular weight of 850.07 g/mol. Its IUPAC name is 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
• PubChem CID: 6671166
• Molecular Formula: C50H63N3O9
• Molecular Weight: 850.07 g/mol
• Exact Mass: 849.46
• IUPAC Name: 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
• SMILES: CCO[C@@H]1OC(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CCN3C[C@@H]2CC)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
• InChI: InChI=1S/C50H63N3O9/c1-8-31-28-51-18-16-32-23-44(57-4)46(59-6)25-37(32)42(51)21-34(31)22-43-38-26-47(60-7)45(58-5)24-33(38)17-19-52(43)49(56)48-27-39(36(14-12-20-54)50(62-48)61-9-2)40-29-53(30(3)55)41-15-11-10-13-35(40)41/h10-11,13,15,23-27,29,31,34,36,39,42-43,50,54H,8-9,12,14,16-22,28H2,1-7H3/t31-,34+,36+,39-,42-,43+,50+/m0/s1
• InChIKey: XFXFELIZGXPPIO-UUSMSHNMSA-N
• XLogP: 8.25
• TPSA: 121.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.07
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?

The IUPAC name of 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (CID 6671166) is 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.

What is the SMILES notation for 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?

The canonical SMILES for 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is CCO[C@@H]1OC(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CCN3C[C@@H]2CC)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO.

What is the InChIKey of 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?

The InChIKey is XFXFELIZGXPPIO-UUSMSHNMSA-N. The full InChI is InChI=1S/C50H63N3O9/c1-8-31-28-51-18-16-32-23-44(57-4)46(59-6)25-37(32)42(51)21-34(31)22-43-38-26-47(60-7)45(58-5)24-33(38)17-19-52(43)49(56)48-27-39(36(14-12-20-54)50(62-48)61-9-2)40-29-53(30(3)55)41-15-11-10-13-35(40)41/h10-11,13,15,23-27,29,31,34,36,39,42-43,50,54H,8-9,12,14,16-22,28H2,1-7H3/t31-,34+,36+,39-,42-,43+,50+/m0/s1.

What are the key properties of 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?

1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone has a molecular weight of 850.07 g/mol, XLogP of 8.25, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,3R,4S)-6-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 6671166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).