[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C21H29N5O2 — CID 71622302

IUPAC[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C21H29N5O2/c1-17-6-4-13-24(17)14-5-15-28-19-9-7-18(8-10-19)26-16-20(22-23-26)21(27)25-11-2-3-12-25/h7-10,16-17H,2-6,11-15H2,1H3/t17-/m1/s1
InChIKeyDDXFZQCDAVSMSU-QGZVFWFLSA-N
MW383.50 g/mol
LogP2.76
Rot. Bonds7

About [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71622302) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID71622302
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C21H29N5O2/c1-17-6-4-13-24(17)14-5-15-28-19-9-7-18(8-10-19)26-16-20(22-23-26)21(27)25-11-2-3-12-25/h7-10,16-17H,2-6,11-15H2,1H3/t17-/m1/s1
InChIKeyDDXFZQCDAVSMSU-QGZVFWFLSA-N
XLogP2.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 74819977
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
1-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]triazole-4-carboxamide
CID 86991612
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 71622302) is [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1.
What is the InChIKey of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DDXFZQCDAVSMSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-17-6-4-13-24(17)14-5-15-28-19-9-7-18(8-10-19)26-16-20(22-23-26)21(27)25-11-2-3-12-25/h7-10,16-17H,2-6,11-15H2,1H3/t17-/m1/s1.
What are the key properties of [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 383.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71622302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).