(3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C35H45NO4Si — CID 70667437

About (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 70667437) has the molecular formula C35H45NO4Si and a molecular weight of 571.83 g/mol. Its IUPAC name is (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
• PubChem CID: 70667437
• Molecular Formula: C35H45NO4Si
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.31
• IUPAC Name: (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
• SMILES: COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)CN1CC2
• InChI: InChI=1S/C35H45NO4Si/c1-35(2,41(38,28-15-9-5-10-16-28)29-17-11-6-12-18-29)20-13-7-8-14-27-25-36-21-19-26-22-33(39-3)34(40-4)23-30(26)31(36)24-32(27)37/h5-6,9-12,15-18,22-23,27,31,38H,7-8,13-14,19-21,24-25H2,1-4H3/t27-,31-/m1/s1
• InChIKey: HBSMKKOGVNYMNY-DLFZDVPBSA-N
• XLogP: 5.67
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?

The IUPAC name of (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 70667437) is (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?

The canonical SMILES for (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)CN1CC2.

What is the InChIKey of (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?

The InChIKey is HBSMKKOGVNYMNY-DLFZDVPBSA-N. The full InChI is InChI=1S/C35H45NO4Si/c1-35(2,41(38,28-15-9-5-10-16-28)29-17-11-6-12-18-29)20-13-7-8-14-27-25-36-21-19-26-22-33(39-3)34(40-4)23-30(26)31(36)24-32(27)37/h5-6,9-12,15-18,22-23,27,31,38H,7-8,13-14,19-21,24-25H2,1-4H3/t27-,31-/m1/s1.

What are the key properties of (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?

(3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 571.83 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 70667437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).