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

C42H47N5O6S — CID 165172322

IUPACtert-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
SMILESCC(C)(C)OC(=O)c1ccc(N2CCN(C[C@@H]3Cc4ccccc4CN3C(=O)c3cccs3)CC2)cc1Oc1cnc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H47N5O6S/c1-41(2,3)52-39(49)34-14-13-31(24-35(34)51-33-23-29-15-16-46(37(29)43-25-33)40(50)53-42(4,5)6)45-19-17-44(18-20-45)27-32-22-28-10-7-8-11-30(28)26-47(32)38(48)36-12-9-21-54-36/h7-16,21,23-25,32H,17-20,22,26-27H2,1-6H3/t32-/m0/s1
InChIKeySNDDCDBXWOKNMO-YTTGMZPUSA-N
MW749.93 g/mol
LogP8.02
Rot. Bonds7

About 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

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 (PubChem CID 165172322) has the molecular formula C42H47N5O6S and a molecular weight of 749.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165172322
Molecular FormulaC42H47N5O6S
Molecular Weight749.93 g/mol
Exact Mass749.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)c1ccc(N2CCN(C[C@@H]3Cc4ccccc4CN3C(=O)c3cccs3)CC2)cc1Oc1cnc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H47N5O6S/c1-41(2,3)52-39(49)34-14-13-31(24-35(34)51-33-23-29-15-16-46(37(29)43-25-33)40(50)53-42(4,5)6)45-19-17-44(18-20-45)27-32-22-28-10-7-8-11-30(28)26-47(32)38(48)36-12-9-21-54-36/h7-16,21,23-25,32H,17-20,22,26-27H2,1-6H3/t32-/m0/s1
InChIKeySNDDCDBXWOKNMO-YTTGMZPUSA-N
XLogP8.02
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide
CID 172760593
[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 167694651
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
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
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-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 170400599
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
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165172347
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
tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 161014500
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1ccc(N2CCN(C[C@@H]3Cc4ccccc4CN3C(=O)c3cccs3)CC2)cc1Oc1cnc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is SNDDCDBXWOKNMO-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H47N5O6S/c1-41(2,3)52-39(49)34-14-13-31(24-35(34)51-33-23-29-15-16-46(37(29)43-25-33)40(50)53-42(4,5)6)45-19-17-44(18-20-45)27-32-22-28-10-7-8-11-30(28)26-47(32)38(48)36-12-9-21-54-36/h7-16,21,23-25,32H,17-20,22,26-27H2,1-6H3/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 749.93 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165172322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).