[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H24N4O4 — CID 121150019

IUPAC[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-28-19-11-16(12-20(29-2)21(19)30-3)22(27)25-10-9-17(13-25)26-14-18(23-24-26)15-7-5-4-6-8-15/h4-8,11-12,14,17H,9-10,13H2,1-3H3
InChIKeyAPXGKDQSRLTJNK-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.06
Rot. Bonds6

About [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 121150019) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID121150019
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-28-19-11-16(12-20(29-2)21(19)30-3)22(27)25-10-9-17(13-25)26-14-18(23-24-26)15-7-5-4-6-8-15/h4-8,11-12,14,17H,9-10,13H2,1-3H3
InChIKeyAPXGKDQSRLTJNK-UHFFFAOYSA-N
XLogP3.06
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(6-methoxy-3-pyridinyl)-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986952
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
(7-methoxy-1-benzofuran-2-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 86264913
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986548
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
(3-phenylmethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150004
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163

Frequently Asked Questions

What is the IUPAC name of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 121150019) is [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is APXGKDQSRLTJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-19-11-16(12-20(29-2)21(19)30-3)22(27)25-10-9-17(13-25)26-14-18(23-24-26)15-7-5-4-6-8-15/h4-8,11-12,14,17H,9-10,13H2,1-3H3.
What are the key properties of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 408.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 121150019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).