N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

C19H23ClN4O5 — CID 146117747

IUPACN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O5.ClH/c24-17-12(7-23-8-14(21-22-23)10-1-2-10)5-13(18(17)25)20-19(26)11-3-4-15-16(6-11)28-9-27-15;/h3-4,6,8,10,12-13,17-18,24-25H,1-2,5,7,9H2,(H,20,26);1H/t12-,13-,17-,18+;/m1./s1
InChIKeyZBKKZDYBMCWHEA-RPUZXPOYSA-N
MW422.87 g/mol
LogP0.85
Rot. Bonds5

About N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 146117747) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID146117747
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O5.ClH/c24-17-12(7-23-8-14(21-22-23)10-1-2-10)5-13(18(17)25)20-19(26)11-3-4-15-16(6-11)28-9-27-15;/h3-4,6,8,10,12-13,17-18,24-25H,1-2,5,7,9H2,(H,20,26);1H/t12-,13-,17-,18+;/m1./s1
InChIKeyZBKKZDYBMCWHEA-RPUZXPOYSA-N
XLogP0.85
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
CID 75529455
N-[2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 162965790
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]urea
CID 163084128
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 97039811
N-[3-(4-cyclopropyltriazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 146153267
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 122263824
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 146117747) is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is ZBKKZDYBMCWHEA-RPUZXPOYSA-N. The full InChI is InChI=1S/C19H22N4O5.ClH/c24-17-12(7-23-8-14(21-22-23)10-1-2-10)5-13(18(17)25)20-19(26)11-3-4-15-16(6-11)28-9-27-15;/h3-4,6,8,10,12-13,17-18,24-25H,1-2,5,7,9H2,(H,20,26);1H/t12-,13-,17-,18+;/m1./s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 422.87 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 146117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).