tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate

C34H39N3O3 — CID 161014500

IUPACtert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2
InChIInChI=1S/C34H39N3O3/c1-34(2,3)40-33(38)29-15-14-27(22-32(29)39-28-21-25-11-7-12-30(25)35-23-28)36-19-16-26(17-20-36)37-18-8-13-31(37)24-9-5-4-6-10-24/h4-7,9-11,14-15,21-23,26,31H,8,12-13,16-20H2,1-3H3
InChIKeyCZOWQLJKAHIIHI-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate

tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate (PubChem CID 161014500) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
PubChem CID161014500
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Nametert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2
InChIInChI=1S/C34H39N3O3/c1-34(2,3)40-33(38)29-15-14-27(22-32(29)39-28-21-25-11-7-12-30(25)35-23-28)36-19-16-26(17-20-36)37-18-8-13-31(37)24-9-5-4-6-10-24/h4-7,9-11,14-15,21-23,26,31H,8,12-13,16-20H2,1-3H3
InChIKeyCZOWQLJKAHIIHI-UHFFFAOYSA-N
XLogP7.20
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175096086
tert-butyl 4-(2-phenylpiperidin-1-yl)piperidine-1-carboxylate
CID 10759909
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
CID 159320384
CID 159320384
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-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 175097461
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
2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid
CID 164900255
methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
CID 166799785
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate?
The IUPAC name of tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate (CID 161014500) is tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2.
What is the InChIKey of tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate?
The InChIKey is CZOWQLJKAHIIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-34(2,3)40-33(38)29-15-14-27(22-32(29)39-28-21-25-11-7-12-30(25)35-23-28)36-19-16-26(17-20-36)37-18-8-13-31(37)24-9-5-4-6-10-24/h4-7,9-11,14-15,21-23,26,31H,8,12-13,16-20H2,1-3H3.
What are the key properties of tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate?
tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate has a molecular weight of 537.70 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7H-cyclopenta[b]pyridin-3-yloxy)-4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 161014500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).