[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane

C40H55NO5Si — CID 70997058

IUPAC[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)CN1CC2
InChIInChI=1S/C40H55NO5Si/c1-40(2,47(42,32-17-9-5-10-18-32)33-19-11-6-12-20-33)23-14-7-8-16-31-29-41-24-22-30-26-37(43-3)38(44-4)27-34(30)35(41)28-36(31)46-39-21-13-15-25-45-39/h5-6,9-12,17-20,26-27,31,35-36,39,42H,7-8,13-16,21-25,28-29H2,1-4H3/t31-,35-,36-,39?/m1/s1
InChIKeyOJCBBKVOSGVZIP-CYYJEVCFSA-N
MW657.97 g/mol
LogP7.02
Rot. Bonds13

About [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane

[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane (PubChem CID 70997058) has the molecular formula C40H55NO5Si and a molecular weight of 657.97 g/mol. Its IUPAC name is [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane.

Molecular Properties

Compound Name[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane
PubChem CID70997058
Molecular FormulaC40H55NO5Si
Molecular Weight657.97 g/mol
Exact Mass657.38
IUPAC Name[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)CN1CC2
InChIInChI=1S/C40H55NO5Si/c1-40(2,47(42,32-17-9-5-10-18-32)33-19-11-6-12-20-33)23-14-7-8-16-31-29-41-24-22-30-26-37(43-3)38(44-4)27-34(30)35(41)28-36(31)46-39-21-13-15-25-45-39/h5-6,9-12,17-20,26-27,31,35-36,39,42H,7-8,13-16,21-25,28-29H2,1-4H3/t31-,35-,36-,39?/m1/s1
InChIKeyOJCBBKVOSGVZIP-CYYJEVCFSA-N
XLogP7.02
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.97
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The IUPAC name of [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane (CID 70997058) is [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane.
What is the SMILES notation for [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The canonical SMILES for [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC3CCCCO3)[C@H](CCCCCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)CN1CC2.
What is the InChIKey of [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
The InChIKey is OJCBBKVOSGVZIP-CYYJEVCFSA-N. The full InChI is InChI=1S/C40H55NO5Si/c1-40(2,47(42,32-17-9-5-10-18-32)33-19-11-6-12-20-33)23-14-7-8-16-31-29-41-24-22-30-26-37(43-3)38(44-4)27-34(30)35(41)28-36(31)46-39-21-13-15-25-45-39/h5-6,9-12,17-20,26-27,31,35-36,39,42H,7-8,13-16,21-25,28-29H2,1-4H3/t31-,35-,36-,39?/m1/s1.
What are the key properties of [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane?
[7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane has a molecular weight of 657.97 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R,3R,11bR)-9,10-dimethoxy-2-(oxan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylheptan-2-yl]-hydroxy-diphenylsilane is sourced from PubChem (CID 70997058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).