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

C23H24N6O5 — CID 11879710

IUPACN-[(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
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H24N6O5/c1-28(2)15-6-3-13(4-7-15)23(30)24-16-10-31-21-17(11-32-20(16)21)29-22(25-26-27-29)14-5-8-18-19(9-14)34-12-33-18/h3-9,16-17,20-21H,10-12H2,1-2H3,(H,24,30)/t16-,17-,20+,21+/m0/s1
InChIKeyJJQIFYRGPUOGHB-ZCLUNYJNSA-N
MW464.48 g/mol
LogP1.27
Rot. Bonds5

About 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

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 (PubChem CID 11879710) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11879710
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC NameN-[(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
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H24N6O5/c1-28(2)15-6-3-13(4-7-15)23(30)24-16-10-31-21-17(11-32-20(16)21)29-22(25-26-27-29)14-5-8-18-19(9-14)34-12-33-18/h3-9,16-17,20-21H,10-12H2,1-2H3,(H,24,30)/t16-,17-,20+,21+/m0/s1
InChIKeyJJQIFYRGPUOGHB-ZCLUNYJNSA-N
XLogP1.27
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
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
4-[[(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]amino]-4-oxobutanoate
CID 11879663
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
2-[1-[2-[[(3S,3aS,6R,6aR)-6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 162801206
N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 162806634
N-[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 73132675
2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 11886287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is JJQIFYRGPUOGHB-ZCLUNYJNSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-28(2)15-6-3-13(4-7-15)23(30)24-16-10-31-21-17(11-32-20(16)21)29-22(25-26-27-29)14-5-8-18-19(9-14)34-12-33-18/h3-9,16-17,20-21H,10-12H2,1-2H3,(H,24,30)/t16-,17-,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.48 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11879710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).