(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one

C42H56N2O4Si — CID 177146143

About (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one

(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one (PubChem CID 177146143) has the molecular formula C42H56N2O4Si and a molecular weight of 681.01 g/mol. Its IUPAC name is (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one
• PubChem CID: 177146143
• Molecular Formula: C42H56N2O4Si
• Molecular Weight: 681.01 g/mol
• Exact Mass: 680.40
• IUPAC Name: (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one
• SMILES: COc1ccc(CN(C2CC2)[C@H](CC2CCC(C)(C)[Si](c3ccccc3)(c3ccccc3)O2)C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(OC)c1
• InChI: InChI=1S/C42H56N2O4Si/c1-42(2)26-25-35(48-49(42,36-16-7-5-8-17-36)37-18-9-6-10-19-37)28-39(41(45)43-27-13-15-31-14-11-12-20-38(31)43)44(33-22-23-33)30-32-21-24-34(46-3)29-40(32)47-4/h5-10,16-19,21,24,29,31,33,35,38-39H,11-15,20,22-23,25-28,30H2,1-4H3/t31-,35?,38+,39-/m1/s1
• InChIKey: PHKDWEABLFVFOS-HWTIBSNJSA-N
• XLogP: 7.33
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one?

The IUPAC name of (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one (CID 177146143) is (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one.

What is the SMILES notation for (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one?

The canonical SMILES for (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one is COc1ccc(CN(C2CC2)[C@H](CC2CCC(C)(C)[Si](c3ccccc3)(c3ccccc3)O2)C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(OC)c1.

What is the InChIKey of (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one?

The InChIKey is PHKDWEABLFVFOS-HWTIBSNJSA-N. The full InChI is InChI=1S/C42H56N2O4Si/c1-42(2)26-25-35(48-49(42,36-16-7-5-8-17-36)37-18-9-6-10-19-37)28-39(41(45)43-27-13-15-31-14-11-12-20-38(31)43)44(33-22-23-33)30-32-21-24-34(46-3)29-40(32)47-4/h5-10,16-19,21,24,29,31,33,35,38-39H,11-15,20,22-23,25-28,30H2,1-4H3/t31-,35?,38+,39-/m1/s1.

What are the key properties of (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one?

(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one has a molecular weight of 681.01 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one is sourced from PubChem (CID 177146143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).