tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H45N7O5Si — CID 175916488

IUPACtert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)Nc1c([N+](=O)[O-])cnc2c1c(C1CC=CCN1C(=O)OC(C)(C)C)c(-c1cnn(C)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C30H45N7O5Si/c1-20(2)33-26-23(37(39)40)17-31-28-25(26)24(22-12-10-11-13-35(22)29(38)42-30(3,4)5)27(21-16-32-34(6)18-21)36(28)19-41-14-15-43(7,8)9/h10-11,16-18,20,22H,12-15,19H2,1-9H3,(H,31,33)
InChIKeyLBXAVMDLYKNLMI-UHFFFAOYSA-N
MW611.82 g/mol
LogP6.72
Rot. Bonds10

About tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175916488) has the molecular formula C30H45N7O5Si and a molecular weight of 611.82 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175916488
Molecular FormulaC30H45N7O5Si
Molecular Weight611.82 g/mol
Exact Mass611.33
IUPAC Nametert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)Nc1c([N+](=O)[O-])cnc2c1c(C1CC=CCN1C(=O)OC(C)(C)C)c(-c1cnn(C)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C30H45N7O5Si/c1-20(2)33-26-23(37(39)40)17-31-28-25(26)24(22-12-10-11-13-35(22)29(38)42-30(3,4)5)27(21-16-32-34(6)18-21)36(28)19-41-14-15-43(7,8)9/h10-11,16-18,20,22H,12-15,19H2,1-9H3,(H,31,33)
InChIKeyLBXAVMDLYKNLMI-UHFFFAOYSA-N
XLogP6.72
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 164780496
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71133767
tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76547078
tert-butyl (2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 171592803
2-[(3-bromo-2,4-dichloro-5-nitropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 162432458
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
4-fluoro-3-[[2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonyl]amino]benzoic acid
CID 170634931
tert-butyl (2S)-2-[5-piperidin-4-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611340
tert-butyl 2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 119104931
CID 163714937
CID 163714937
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427789
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175916488) is tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)Nc1c([N+](=O)[O-])cnc2c1c(C1CC=CCN1C(=O)OC(C)(C)C)c(-c1cnn(C)c1)n2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LBXAVMDLYKNLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O5Si/c1-20(2)33-26-23(37(39)40)17-31-28-25(26)24(22-12-10-11-13-35(22)29(38)42-30(3,4)5)27(21-16-32-34(6)18-21)36(28)19-41-14-15-43(7,8)9/h10-11,16-18,20,22H,12-15,19H2,1-9H3,(H,31,33).
What are the key properties of tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 611.82 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175916488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).