3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C23H29N5O3 — CID 74441833

IUPAC3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(n3cc(C(=O)N4CCCCC4)nn3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-20-8-5-18(6-9-20)7-10-22(29)26-15-11-19(12-16-26)28-17-21(24-25-28)23(30)27-13-3-2-4-14-27/h5-10,17,19H,2-4,11-16H2,1H3
InChIKeyZNSRNWHHCBOKNQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.79
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one

3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 74441833) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID74441833
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(n3cc(C(=O)N4CCCCC4)nn3)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-31-20-8-5-18(6-9-20)7-10-22(29)26-15-11-19(12-16-26)28-17-21(24-25-28)23(30)27-13-3-2-4-14-27/h5-10,17,19H,2-4,11-16H2,1H3
InChIKeyZNSRNWHHCBOKNQ-UHFFFAOYSA-N
XLogP2.79
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(4-methoxyphenyl)-[1-(1-piperidin-4-yltriazole-4-carbonyl)piperidin-4-yl]methanone;hydrochloride
CID 119699792
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119766019
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45172354
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
(1-cyclohexyltriazol-4-yl)-[(3R)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methanone
CID 42190508
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25311591
(3-methoxyphenyl)-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119727463

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 74441833) is 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCC(n3cc(C(=O)N4CCCCC4)nn3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZNSRNWHHCBOKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-20-8-5-18(6-9-20)7-10-22(29)26-15-11-19(12-16-26)28-17-21(24-25-28)23(30)27-13-3-2-4-14-27/h5-10,17,19H,2-4,11-16H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 423.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74441833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).