tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

C42H58N4O5Si — CID 171768988

IUPACtert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
SMILESCC(CO)c1cccc2c1CCCCC2N1CCN(c2ccc(C(=O)OC(C)(C)C)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1
InChIInChI=1S/C42H58N4O5Si/c1-30(28-47)34-12-10-13-36-35(34)11-8-9-14-38(36)45-21-19-44(20-22-45)32-15-16-37(41(48)51-42(2,3)4)39(26-32)50-33-25-31-17-18-46(40(31)43-27-33)29-49-23-24-52(5,6)7/h10,12-13,15-18,25-27,30,38,47H,8-9,11,14,19-24,28-29H2,1-7H3
InChIKeyDEJSGPKNLRGVJN-UHFFFAOYSA-N
MW727.03 g/mol
LogP8.78
Rot. Bonds12

About tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (PubChem CID 171768988) has the molecular formula C42H58N4O5Si and a molecular weight of 727.03 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
PubChem CID171768988
Molecular FormulaC42H58N4O5Si
Molecular Weight727.03 g/mol
Exact Mass726.42
IUPAC Nametert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
SMILESCC(CO)c1cccc2c1CCCCC2N1CCN(c2ccc(C(=O)OC(C)(C)C)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1
InChIInChI=1S/C42H58N4O5Si/c1-30(28-47)34-12-10-13-36-35(34)11-8-9-14-38(36)45-21-19-44(20-22-45)32-15-16-37(41(48)51-42(2,3)4)39(26-32)50-33-25-31-17-18-46(40(31)43-27-33)29-49-23-24-52(5,6)7/h10,12-13,15-18,25-27,30,38,47H,8-9,11,14,19-24,28-29H2,1-7H3
InChIKeyDEJSGPKNLRGVJN-UHFFFAOYSA-N
XLogP8.78
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.03
LogP ≤ 58.78
H-Bond Donors ≤ 51
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 tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate with MolForge

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Related Compounds

tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
CID 171769072
CID 175626737
CID 175626737
tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
CID 155600597
4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171768940
tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 161014500
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175628858
N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175628778
4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175628571
N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171769073
tert-butyl 5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[[(3S)-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]phenoxy]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 165172322
5-[5-[4-[[(1S)-1-(4-chlorophenyl)-3-oxo-2-azaspiro[3.4]octan-2-yl]methyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 170343591
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
CID 171769012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (CID 171768988) is tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is CC(CO)c1cccc2c1CCCCC2N1CCN(c2ccc(C(=O)OC(C)(C)C)c(Oc3cnc4c(ccn4COCC[Si](C)(C)C)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?
The InChIKey is DEJSGPKNLRGVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O5Si/c1-30(28-47)34-12-10-13-36-35(34)11-8-9-14-38(36)45-21-19-44(20-22-45)32-15-16-37(41(48)51-42(2,3)4)39(26-32)50-33-25-31-17-18-46(40(31)43-27-33)29-49-23-24-52(5,6)7/h10,12-13,15-18,25-27,30,38,47H,8-9,11,14,19-24,28-29H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?
tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate has a molecular weight of 727.03 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(1-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is sourced from PubChem (CID 171768988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).