3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol

C18H24N4O5 — CID 162793173

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol
SMILESCOCc1cn(CC2CC(NCc3cccc4c3OCO4)C(O)C2O)nn1
InChIInChI=1S/C18H24N4O5/c1-25-9-13-8-22(21-20-13)7-12-5-14(17(24)16(12)23)19-6-11-3-2-4-15-18(11)27-10-26-15/h2-4,8,12,14,16-17,19,23-24H,5-7,9-10H2,1H3
InChIKeyPVWLPWQJQFGQHE-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.05
Rot. Bonds7

About 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol

3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol (PubChem CID 162793173) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol
PubChem CID162793173
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol
SMILESCOCc1cn(CC2CC(NCc3cccc4c3OCO4)C(O)C2O)nn1
InChIInChI=1S/C18H24N4O5/c1-25-9-13-8-22(21-20-13)7-12-5-14(17(24)16(12)23)19-6-11-3-2-4-15-18(11)27-10-26-15/h2-4,8,12,14,16-17,19,23-24H,5-7,9-10H2,1H3
InChIKeyPVWLPWQJQFGQHE-UHFFFAOYSA-N
XLogP0.05
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol (CID 162793173) is 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol is COCc1cn(CC2CC(NCc3cccc4c3OCO4)C(O)C2O)nn1.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol?
The InChIKey is PVWLPWQJQFGQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-25-9-13-8-22(21-20-13)7-12-5-14(17(24)16(12)23)19-6-11-3-2-4-15-18(11)27-10-26-15/h2-4,8,12,14,16-17,19,23-24H,5-7,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol?
3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol has a molecular weight of 376.41 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)-5-[[4-(methoxymethyl)triazol-1-yl]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 162793173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).