1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

C26H36ClN3O3 — CID 155199195

IUPAC1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(Cl)ccc2C2CCN(C(=O)C3CCN(C4CCCC4)C3)C2)CC1
InChIInChI=1S/C26H36ClN3O3/c27-21-5-6-23(24(15-21)28-11-7-18(8-12-28)26(32)33)19-9-14-30(16-19)25(31)20-10-13-29(17-20)22-3-1-2-4-22/h5-6,15,18-20,22H,1-4,7-14,16-17H2,(H,32,33)
InChIKeyKUKPJEHSFKKIOZ-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.22
Rot. Bonds5

About 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 155199195) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID155199195
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC Name1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(Cl)ccc2C2CCN(C(=O)C3CCN(C4CCCC4)C3)C2)CC1
InChIInChI=1S/C26H36ClN3O3/c27-21-5-6-23(24(15-21)28-11-7-18(8-12-28)26(32)33)19-9-14-30(16-19)25(31)20-10-13-29(17-20)22-3-1-2-4-22/h5-6,15,18-20,22H,1-4,7-14,16-17H2,(H,32,33)
InChIKeyKUKPJEHSFKKIOZ-UHFFFAOYSA-N
XLogP4.22
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199171
1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 155199197
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
(1-cyclohexylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperidin-1-yl)methanone
CID 167751037
1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968486
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
1-(6-chloroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563708
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195625
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (CID 155199195) is 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(Cl)ccc2C2CCN(C(=O)C3CCN(C4CCCC4)C3)C2)CC1.
What is the InChIKey of 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KUKPJEHSFKKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3/c27-21-5-6-23(24(15-21)28-11-7-18(8-12-28)26(32)33)19-9-14-30(16-19)25(31)20-10-13-29(17-20)22-3-1-2-4-22/h5-6,15,18-20,22H,1-4,7-14,16-17H2,(H,32,33).
What are the key properties of 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 474.05 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).