(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C20H26N4O2 — CID 70774654

IUPAC(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccncc1
InChIInChI=1S/C20H26N4O2/c25-20(26)18-13-24(12-17(18)15-5-7-21-8-6-15)11-16-10-22-19(23-16)9-14-3-1-2-4-14/h5-8,10,14,17-18H,1-4,9,11-13H2,(H,22,23)(H,25,26)/t17-,18+/m0/s1
InChIKeyYUDCHQCYYURCPS-ZWKOTPCHSA-N
MW354.45 g/mol
LogP2.84
Rot. Bonds6

About (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 70774654) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID70774654
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccncc1
InChIInChI=1S/C20H26N4O2/c25-20(26)18-13-24(12-17(18)15-5-7-21-8-6-15)11-16-10-22-19(23-16)9-14-3-1-2-4-14/h5-8,10,14,17-18H,1-4,9,11-13H2,(H,22,23)(H,25,26)/t17-,18+/m0/s1
InChIKeyYUDCHQCYYURCPS-ZWKOTPCHSA-N
XLogP2.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 70774654) is (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccncc1.
What is the InChIKey of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YUDCHQCYYURCPS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(26)18-13-24(12-17(18)15-5-7-21-8-6-15)11-16-10-22-19(23-16)9-14-3-1-2-4-14/h5-8,10,14,17-18H,1-4,9,11-13H2,(H,22,23)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70774654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).