2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile

C31H38ClN7O2Si — CID 164780507

IUPAC2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
SMILESCn1ncc2cc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21
InChIInChI=1S/C31H38ClN7O2Si/c1-36-25-18-34-30-27(28(25)39(31(36)40)23-9-6-20(7-10-23)12-13-33)26(21-8-11-24-22(16-21)17-35-37(24)2)29(32)38(30)19-41-14-15-42(3,4)5/h8,11,16-18,20,23H,6-7,9-10,12,14-15,19H2,1-5H3
InChIKeyMRPSCWXQWRMPDT-UHFFFAOYSA-N
MW604.23 g/mol
LogP6.85
Rot. Bonds8

About 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile

2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile (PubChem CID 164780507) has the molecular formula C31H38ClN7O2Si and a molecular weight of 604.23 g/mol. Its IUPAC name is 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
PubChem CID164780507
Molecular FormulaC31H38ClN7O2Si
Molecular Weight604.23 g/mol
Exact Mass603.25
IUPAC Name2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
SMILESCn1ncc2cc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21
InChIInChI=1S/C31H38ClN7O2Si/c1-36-25-18-34-30-27(28(25)39(31(36)40)23-9-6-20(7-10-23)12-13-33)26(21-8-11-24-22(16-21)17-35-37(24)2)29(32)38(30)19-41-14-15-42(3,4)5/h8,11,16-18,20,23H,6-7,9-10,12,14-15,19H2,1-5H3
InChIKeyMRPSCWXQWRMPDT-UHFFFAOYSA-N
XLogP6.85
TPSA95.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.23
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile (CID 164780507) is 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile is Cn1ncc2cc(-c3c(Cl)n(COCC[Si](C)(C)C)c4ncc5c(c34)n(C3CCC(CC#N)CC3)c(=O)n5C)ccc21.
What is the InChIKey of 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is MRPSCWXQWRMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O2Si/c1-36-25-18-34-30-27(28(25)39(31(36)40)23-9-6-20(7-10-23)12-13-33)26(21-8-11-24-22(16-21)17-35-37(24)2)29(32)38(30)19-41-14-15-42(3,4)5/h8,11,16-18,20,23H,6-7,9-10,12,14-15,19H2,1-5H3.
What are the key properties of 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile?
2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 604.23 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-chloro-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 164780507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).