[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate

C23H26N6O4 — CID 162809089

IUPAC[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESCN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H26N6O4/c1-28(2)17-10-8-16(9-11-17)22-25-26-27-29(22)18-13-31-21-19(14-32-20(18)21)33-23(30)24-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,24,30)/t18-,19-,20-,21+/m1/s1
InChIKeyRFIWHBIINIMWGF-NCYKPQTJSA-N
MW450.50 g/mol
LogP2.04
Rot. Bonds6

About [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate

[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (PubChem CID 162809089) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
PubChem CID162809089
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESCN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H26N6O4/c1-28(2)17-10-8-16(9-11-17)22-25-26-27-29(22)18-13-31-21-19(14-32-20(18)21)33-23(30)24-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,24,30)/t18-,19-,20-,21+/m1/s1
InChIKeyRFIWHBIINIMWGF-NCYKPQTJSA-N
XLogP2.04
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11886067
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 163169989
[3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 74700504
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
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 162838605
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
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761
1-[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11879576
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11886028
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-aminobenzoate
CID 45487248

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (CID 162809089) is [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The InChIKey is RFIWHBIINIMWGF-NCYKPQTJSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-28(2)17-10-8-16(9-11-17)22-25-26-27-29(22)18-13-31-21-19(14-32-20(18)21)33-23(30)24-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,24,30)/t18-,19-,20-,21+/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
[(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate has a molecular weight of 450.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is sourced from PubChem (CID 162809089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).