6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide

C20H20N4O5 — CID 170509972

IUPAC6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)NCCCn1ccnn1
InChIInChI=1S/C20H20N4O5/c1-13-11-16(17-12-27-14-5-2-3-6-15(14)28-17)29-20(26)18(13)19(25)21-7-4-9-24-10-8-22-23-24/h2-3,5-6,8,10-11,17H,4,7,9,12H2,1H3,(H,21,25)
InChIKeyCCMBPZJYEHHHTO-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.87
Rot. Bonds6

About 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide (PubChem CID 170509972) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide
PubChem CID170509972
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)NCCCn1ccnn1
InChIInChI=1S/C20H20N4O5/c1-13-11-16(17-12-27-14-5-2-3-6-15(14)28-17)29-20(26)18(13)19(25)21-7-4-9-24-10-8-22-23-24/h2-3,5-6,8,10-11,17H,4,7,9,12H2,1H3,(H,21,25)
InChIKeyCCMBPZJYEHHHTO-UHFFFAOYSA-N
XLogP1.87
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide
CID 169416816
4-methyl-2-oxo-6-(3-phenylpropyl)-N-[2-(triazol-1-yl)ethyl]pyran-3-carboxamide
CID 170512006
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
CID 170502441
3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
CID 170512016
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-(4-oxo-1H-pyridin-2-yl)pyran-3-carboxamide
CID 171387221
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-4-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 171388473
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-6-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 170508605
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
CID 119066563
3-methyl-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromen-4-amine
CID 104524410
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769
(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97134116

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide (CID 170509972) is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide is Cc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)NCCCn1ccnn1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide?
The InChIKey is CCMBPZJYEHHHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13-11-16(17-12-27-14-5-2-3-6-15(14)28-17)29-20(26)18(13)19(25)21-7-4-9-24-10-8-22-23-24/h2-3,5-6,8,10-11,17H,4,7,9,12H2,1H3,(H,21,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide is sourced from PubChem (CID 170509972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).