tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate

C38H46Cl2N4O6Si — CID 163363099

IUPACtert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C38H46Cl2N4O6Si/c1-37(2,3)49-36(47)43-44(23-14-16-25(17-15-23)50-51(7,8)38(4,5)6)35(46)29-22-42-34-31(32(29)40)28(21-41-34)33(45)27-19-18-26(20-30(27)39)48-24-12-10-9-11-13-24/h9-13,18-23,25H,14-17H2,1-8H3,(H,41,42)(H,43,47)
InChIKeyYSVWLEAVRAJBCA-UHFFFAOYSA-N
MW753.80 g/mol
LogP10.11
Rot. Bonds8

About tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate

tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (PubChem CID 163363099) has the molecular formula C38H46Cl2N4O6Si and a molecular weight of 753.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
PubChem CID163363099
Molecular FormulaC38H46Cl2N4O6Si
Molecular Weight753.80 g/mol
Exact Mass752.26
IUPAC Nametert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C38H46Cl2N4O6Si/c1-37(2,3)49-36(47)43-44(23-14-16-25(17-15-23)50-51(7,8)38(4,5)6)35(46)29-22-42-34-31(32(29)40)28(21-41-34)33(45)27-19-18-26(20-30(27)39)48-24-12-10-9-11-13-24/h9-13,18-23,25H,14-17H2,1-8H3,(H,41,42)(H,43,47)
InChIKeyYSVWLEAVRAJBCA-UHFFFAOYSA-N
XLogP10.11
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate
CID 163362962
tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 163363114
tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
CID 163363121
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164830377
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163363119
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083947
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (CID 163363099) is tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The InChIKey is YSVWLEAVRAJBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl2N4O6Si/c1-37(2,3)49-36(47)43-44(23-14-16-25(17-15-23)50-51(7,8)38(4,5)6)35(46)29-22-42-34-31(32(29)40)28(21-41-34)33(45)27-19-18-26(20-30(27)39)48-24-12-10-9-11-13-24/h9-13,18-23,25H,14-17H2,1-8H3,(H,41,42)(H,43,47).
What are the key properties of tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate has a molecular weight of 753.80 g/mol, XLogP of 10.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is sourced from PubChem (CID 163363099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).