2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide

C36H53N7O4Si — CID 177260824

IUPAC2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3ccn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C
InChIInChI=1S/C36H53N7O4Si/c1-26-23-43(34(45)33(44)38-30-22-37-21-28-13-14-41(32(28)30)25-47-19-20-48(6,7)8)31(24-42(26)35(46)36(2,3)4)27-9-11-29(12-10-27)40-17-15-39(5)16-18-40/h9-14,21-22,26,31H,15-20,23-25H2,1-8H3,(H,38,44)/t26-,31-/m1/s1
InChIKeyNAVHNFNACGIEJG-MXBOTTGLSA-N
MW675.95 g/mol
LogP4.89
Rot. Bonds8

About 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide

2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide (PubChem CID 177260824) has the molecular formula C36H53N7O4Si and a molecular weight of 675.95 g/mol. Its IUPAC name is 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide
PubChem CID177260824
Molecular FormulaC36H53N7O4Si
Molecular Weight675.95 g/mol
Exact Mass675.39
IUPAC Name2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3ccn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C
InChIInChI=1S/C36H53N7O4Si/c1-26-23-43(34(45)33(44)38-30-22-37-21-28-13-14-41(32(28)30)25-47-19-20-48(6,7)8)31(24-42(26)35(46)36(2,3)4)27-9-11-29(12-10-27)40-17-15-39(5)16-18-40/h9-14,21-22,26,31H,15-20,23-25H2,1-8H3,(H,38,44)/t26-,31-/m1/s1
InChIKeyNAVHNFNACGIEJG-MXBOTTGLSA-N
XLogP4.89
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
CID 169115132
2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
CID 174054779
tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754
tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate
CID 169115221
2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 174054477
2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide
CID 169114637
N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[(2R,5S)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-2-oxoacetamide
CID 169113669
2-[(2R,5S)-2-[2-[1-[(dimethylamino)methyl]cyclopropyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
CID 169114479
tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 58078504
tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
bis(N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-2-oxoacetamide
CID 165062940
N-[4-amino-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-7-yl]-2-[(2R,5S)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide
CID 169113136

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide?
The IUPAC name of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide (CID 177260824) is 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide?
The canonical SMILES for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc3ccn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc(N3CCN(C)CC3)cc2)CN1C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide?
The InChIKey is NAVHNFNACGIEJG-MXBOTTGLSA-N. The full InChI is InChI=1S/C36H53N7O4Si/c1-26-23-43(34(45)33(44)38-30-22-37-21-28-13-14-41(32(28)30)25-47-19-20-48(6,7)8)31(24-42(26)35(46)36(2,3)4)27-9-11-29(12-10-27)40-17-15-39(5)16-18-40/h9-14,21-22,26,31H,15-20,23-25H2,1-8H3,(H,38,44)/t26-,31-/m1/s1.
What are the key properties of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide?
2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide has a molecular weight of 675.95 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-7-yl]acetamide is sourced from PubChem (CID 177260824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).