1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide

C20H23N5O4 — CID 155963094

IUPAC1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide
SMILESCc1ccc2c(c1)C(=O)OC(C)(C(=O)N1CCC(n3cc(C(N)=O)nn3)CC1)C2
InChIInChI=1S/C20H23N5O4/c1-12-3-4-13-10-20(2,29-18(27)15(13)9-12)19(28)24-7-5-14(6-8-24)25-11-16(17(21)26)22-23-25/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,21,26)
InChIKeyJBRDTBAQKRTHTA-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.02
Rot. Bonds3

About 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide

1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide (PubChem CID 155963094) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide
PubChem CID155963094
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide
SMILESCc1ccc2c(c1)C(=O)OC(C)(C(=O)N1CCC(n3cc(C(N)=O)nn3)CC1)C2
InChIInChI=1S/C20H23N5O4/c1-12-3-4-13-10-20(2,29-18(27)15(13)9-12)19(28)24-7-5-14(6-8-24)25-11-16(17(21)26)22-23-25/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,21,26)
InChIKeyJBRDTBAQKRTHTA-UHFFFAOYSA-N
XLogP1.02
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-carbamoyltriazol-1-yl)-N-[(4R)-8-methyl-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide
CID 154765242
4-(4-carbamoyltriazol-1-yl)-N-[(1S)-1-cyclopropyl-2-methylpropyl]piperidine-1-carboxamide
CID 164639896
3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 55524559
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
CID 42107495
1-(1-acetylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077480
ethyl 1-(1-methylpiperidin-4-yl)triazole-4-carboxylate
CID 58493124
1-[1-(1-methyltetrazol-5-yl)piperidin-4-yl]triazole-4-carboxamide
CID 154789313
1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid
CID 167889520
4-(4-carbamoyltriazol-1-yl)-N-[(5-chlorothiophen-2-yl)methyl]piperidine-1-carboxamide
CID 126826858
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119783381
1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone
CID 71589663

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The IUPAC name of 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide (CID 155963094) is 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide is Cc1ccc2c(c1)C(=O)OC(C)(C(=O)N1CCC(n3cc(C(N)=O)nn3)CC1)C2.
What is the InChIKey of 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
The InChIKey is JBRDTBAQKRTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-3-4-13-10-20(2,29-18(27)15(13)9-12)19(28)24-7-5-14(6-8-24)25-11-16(17(21)26)22-23-25/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,21,26).
What are the key properties of 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide?
1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 155963094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).