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

C38H41ClN4O6 — CID 170343591

IUPAC5-[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
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CN3C(=O)C4(CCCC4)[C@@H]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2c(ccn2C(=O)O)c1
InChIInChI=1S/C38H41ClN4O6/c1-37(2,3)49-34(44)30-11-10-28(21-31(30)48-29-20-26-14-19-42(36(46)47)33(26)40-22-29)41-17-12-24(13-18-41)23-43-32(25-6-8-27(39)9-7-25)38(35(43)45)15-4-5-16-38/h6-11,14,19-22,24,32H,4-5,12-13,15-18,23H2,1-3H3,(H,46,47)/t32-/m0/s1
InChIKeyFXXLGHUTKSAQFC-YTTGMZPUSA-N
MW685.22 g/mol
LogP8.32
Rot. Bonds7

About 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

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 (PubChem CID 170343591) has the molecular formula C38H41ClN4O6 and a molecular weight of 685.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170343591
Molecular FormulaC38H41ClN4O6
Molecular Weight685.22 g/mol
Exact Mass684.27
IUPAC Name5-[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
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CN3C(=O)C4(CCCC4)[C@@H]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2c(ccn2C(=O)O)c1
InChIInChI=1S/C38H41ClN4O6/c1-37(2,3)49-34(44)30-11-10-28(21-31(30)48-29-20-26-14-19-42(36(46)47)33(26)40-22-29)41-17-12-24(13-18-41)23-43-32(25-6-8-27(39)9-7-25)38(35(43)45)15-4-5-16-38/h6-11,14,19-22,24,32H,4-5,12-13,15-18,23H2,1-3H3,(H,46,47)/t32-/m0/s1
InChIKeyFXXLGHUTKSAQFC-YTTGMZPUSA-N
XLogP8.32
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 161014500
tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 170584300
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 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
methyl 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 170583871
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid
CID 67226196
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136286
tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
CID 170329502
tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate
CID 170583679
tert-butyl 9-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170329496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3C(=O)C4(CCCC4)[C@@H]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2c(ccn2C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is FXXLGHUTKSAQFC-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H41ClN4O6/c1-37(2,3)49-34(44)30-11-10-28(21-31(30)48-29-20-26-14-19-42(36(46)47)33(26)40-22-29)41-17-12-24(13-18-41)23-43-32(25-6-8-27(39)9-7-25)38(35(43)45)15-4-5-16-38/h6-11,14,19-22,24,32H,4-5,12-13,15-18,23H2,1-3H3,(H,46,47)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 685.22 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170343591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).