1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea

C23H22N6O6 — CID 73135046

IUPAC1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)NC2COC3C2OCC3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22N6O6/c1-12(30)13-2-5-15(6-3-13)24-23(31)25-16-9-32-21-17(10-33-20(16)21)29-22(26-27-28-29)14-4-7-18-19(8-14)35-11-34-18/h2-8,16-17,20-21H,9-11H2,1H3,(H2,24,25,31)
InChIKeyTWWABHCRJRCACB-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.80
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea

1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea (PubChem CID 73135046) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
PubChem CID73135046
Molecular FormulaC23H22N6O6
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)NC2COC3C2OCC3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22N6O6/c1-12(30)13-2-5-15(6-3-13)24-23(31)25-16-9-32-21-17(10-33-20(16)21)29-22(26-27-28-29)14-4-7-18-19(8-14)35-11-34-18/h2-8,16-17,20-21H,9-11H2,1H3,(H2,24,25,31)
InChIKeyTWWABHCRJRCACB-UHFFFAOYSA-N
XLogP1.80
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea with MolForge

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Related Compounds

1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
CID 11887255
1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylurea
CID 11887248
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
CID 11879710
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11887241
1-[6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73135082
[(3S,3aR,6R,6aS)-3-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884154
N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73131095
N-[(3S,3aR,6S,6aR)-6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 11867512
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
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-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 40587815
1-[(3S,3aR,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 163446334

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea (CID 73135046) is 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea is CC(=O)c1ccc(NC(=O)NC2COC3C2OCC3n2nnnc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea?
The InChIKey is TWWABHCRJRCACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-12(30)13-2-5-15(6-3-13)24-23(31)25-16-9-32-21-17(10-33-20(16)21)29-22(26-27-28-29)14-4-7-18-19(8-14)35-11-34-18/h2-8,16-17,20-21H,9-11H2,1H3,(H2,24,25,31).
What are the key properties of 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea?
1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea has a molecular weight of 478.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea is sourced from PubChem (CID 73135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).