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Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

C32H47N5O4Si — CID 163251962

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCCN1CCN(C[C@@H]2C[C@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)cn(COCC[Si](C)(C)C)c3n2)CC1
InChIInChI=1S/C32H47N5O4Si/c1-7-35-13-15-36(16-14-35)20-23-19-25(23)32(38)34-29-12-11-24-26(30-27(39-2)9-8-10-28(30)40-3)21-37(31(24)33-29)22-41-17-18-42(4,5)6/h8-12,21,23,25H,7,13-20,22H2,1-6H3,(H,33,34,38)/t23-,25+/m0/s1
InChIKeyVICVIOSPMCYGBX-UKILVPOCSA-N
MW593.85 g/mol
LogP5.24
Rot. Bonds13

About Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 163251962) has the molecular formula C32H47N5O4Si and a molecular weight of 593.85 g/mol. Its IUPAC name is cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameCis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID163251962
Molecular FormulaC32H47N5O4Si
Molecular Weight593.85 g/mol
Exact Mass593.34
IUPAC Namecis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCCN1CCN(C[C@@H]2C[C@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)cn(COCC[Si](C)(C)C)c3n2)CC1
InChIInChI=1S/C32H47N5O4Si/c1-7-35-13-15-36(16-14-35)20-23-19-25(23)32(38)34-29-12-11-24-26(30-27(39-2)9-8-10-28(30)40-3)21-37(31(24)33-29)22-41-17-18-42(4,5)6/h8-12,21,23,25H,7,13-20,22H2,1-6H3,(H,33,34,38)/t23-,25+/m0/s1
InChIKeyVICVIOSPMCYGBX-UKILVPOCSA-N
XLogP5.24
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (CID 163251962) is cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is CCN1CCN(C[C@@H]2C[C@H]2C(=O)Nc2ccc3c(-c4c(OC)cccc4OC)cn(COCC[Si](C)(C)C)c3n2)CC1.
What is the InChIKey of Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is VICVIOSPMCYGBX-UKILVPOCSA-N. The full InChI is InChI=1S/C32H47N5O4Si/c1-7-35-13-15-36(16-14-35)20-23-19-25(23)32(38)34-29-12-11-24-26(30-27(39-2)9-8-10-28(30)40-3)21-37(31(24)33-29)22-41-17-18-42(4,5)6/h8-12,21,23,25H,7,13-20,22H2,1-6H3,(H,33,34,38)/t23-,25+/m0/s1.
What are the key properties of Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 593.85 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163251962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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