1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium

C46H64ClN2O6Si+ — CID 164581893

About 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium

1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium (PubChem CID 164581893) has the molecular formula C46H64ClN2O6Si+ and a molecular weight of 804.57 g/mol. Its IUPAC name is 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium.

Molecular Properties

• Compound Name: 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium
• PubChem CID: 164581893
• Molecular Formula: C46H64ClN2O6Si+
• Molecular Weight: 804.57 g/mol
• Exact Mass: 803.42
• IUPAC Name: 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)COc1ccnc2c1[C@H](C)CC(CC(C)[SiH2+](C(C)C)C(C)C)[C@H]2O)OCO3
• InChI: InChI=1S/C46H64ClN2O6Si/c1-27(2)56(28(3)4)31(7)20-33-19-30(6)41-38(12-17-48-42(41)43(33)50)53-25-29(5)18-34-21-32-22-39-40(55-26-54-39)24-37(32)45(34)13-15-46(16-14-45,44(51)52-8)49-36-11-9-10-35(47)23-36/h9-12,17,22-24,27-31,33-34,43,49-50H,13-16,18-21,25-26,56H2,1-8H3/q+1/t29-,30-,31?,33?,34+,43-,45?,46?/m1/s1
• InChIKey: LSBFJTGKZMIPJL-GCWNTXPJSA-N
• XLogP: 10.29
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.57
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium?

The IUPAC name of 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium (CID 164581893) is 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium.

What is the SMILES notation for 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium?

The canonical SMILES for 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc3c(cc1C[C@@H]2C[C@@H](C)COc1ccnc2c1[C@H](C)CC(CC(C)[SiH2+](C(C)C)C(C)C)[C@H]2O)OCO3.

What is the InChIKey of 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium?

The InChIKey is LSBFJTGKZMIPJL-GCWNTXPJSA-N. The full InChI is InChI=1S/C46H64ClN2O6Si/c1-27(2)56(28(3)4)31(7)20-33-19-30(6)41-38(12-17-48-42(41)43(33)50)53-25-29(5)18-34-21-32-22-39-40(55-26-54-39)24-37(32)45(34)13-15-46(16-14-45,44(51)52-8)49-36-11-9-10-35(47)23-36/h9-12,17,22-24,27-31,33-34,43,49-50H,13-16,18-21,25-26,56H2,1-8H3/q+1/t29-,30-,31?,33?,34+,43-,45?,46?/m1/s1.

What are the key properties of 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium?

1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium has a molecular weight of 804.57 g/mol, XLogP of 10.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R,8R)-4-[(2R)-3-[(6S)-4'-(3-chloroanilino)-4'-methoxycarbonylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,1'-cyclohexane]-6-yl]-2-methylpropoxy]-8-hydroxy-5-methyl-5,6,7,8-tetrahydroquinolin-7-yl]propan-2-yl-di(propan-2-yl)silanylium is sourced from PubChem (CID 164581893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).