methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

C21H21N5O5 — CID 162805284

IUPACmethyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)nn1
InChIInChI=1S/C21H21N5O5/c1-29-20(27)15-9-26(25-24-15)17-11-31-18-16(10-30-19(17)18)23-21(28)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-9,16-19H,10-11H2,1H3,(H2,22,23,28)/t16-,17+,18-,19+/m0/s1
InChIKeyDIYDXEIETKPLGC-ZSYWTGECSA-N
MW423.43 g/mol
LogP1.75
Rot. Bonds4

About methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (PubChem CID 162805284) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
PubChem CID162805284
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Namemethyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)nn1
InChIInChI=1S/C21H21N5O5/c1-29-20(27)15-9-26(25-24-15)17-11-31-18-16(10-30-19(17)18)23-21(28)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-9,16-19H,10-11H2,1H3,(H2,22,23,28)/t16-,17+,18-,19+/m0/s1
InChIKeyDIYDXEIETKPLGC-ZSYWTGECSA-N
XLogP1.75
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
1-[(3S,3aS,6R,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylurea
CID 162804195
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378
methyl 1-[(3S,3aS,6R,6aR)-3-(pyridin-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162843746
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
CID 11886665
1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea
CID 11941645
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
[3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73130975
N-[6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 73134960
1-[2-(methoxymethyl)cyclopentyl]-3-naphthalen-1-ylurea
CID 156609749
[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium
CID 11913284

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (CID 162805284) is methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)nn1.
What is the InChIKey of methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The InChIKey is DIYDXEIETKPLGC-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-29-20(27)15-9-26(25-24-15)17-11-31-18-16(10-30-19(17)18)23-21(28)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-9,16-19H,10-11H2,1H3,(H2,22,23,28)/t16-,17+,18-,19+/m0/s1.
What are the key properties of methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is sourced from PubChem (CID 162805284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).