[(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]-(pyridin-2-ylmethyl)azanium

C21H26N7O3+ — CID 11867551

IUPAC[(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]-(pyridin-2-ylmethyl)azanium
SMILESCN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccccn2)c1
InChIInChI=1S/C21H25N7O3/c1-27(2)15-7-5-8-16(10-15)31-21-24-25-26-28(21)18-13-30-19-17(12-29-20(18)19)23-11-14-6-3-4-9-22-14/h3-10,17-20,23H,11-13H2,1-2H3/p+1/t17-,18-,19+,20+/m0/s1
InChIKeyBILBSWMBFCNYSH-VNTMZGSJSA-O
MW424.49 g/mol
LogP0.40
Rot. Bonds7

About [(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]-(pyridin-2-ylmethyl)azanium

[(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]-(pyridin-2-ylmethyl)azanium (PubChem CID 11867551) has the molecular formula C21H26N7O3+ and a molecular weight of 424.49 g/mol. Its IUPAC name is [(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]-(pyridin-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(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]-(pyridin-2-ylmethyl)azanium
PubChem CID11867551
Molecular FormulaC21H26N7O3+
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(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]-(pyridin-2-ylmethyl)azanium
SMILESCN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccccn2)c1
InChIInChI=1S/C21H25N7O3/c1-27(2)15-7-5-8-16(10-15)31-21-24-25-26-28(21)18-13-30-19-17(12-29-20(18)19)23-11-14-6-3-4-9-22-14/h3-10,17-20,23H,11-13H2,1-2H3/p+1/t17-,18-,19+,20+/m0/s1
InChIKeyBILBSWMBFCNYSH-VNTMZGSJSA-O
XLogP0.40
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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]-(pyridin-2-ylmethyl)azanium with MolForge

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Related Compounds

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
5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 162963964
N-[6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132293
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-(4-methoxyphenyl)urea
CID 11879574
[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(cyclopropylmethyl)azanium
CID 11886237
methyl 3-[[(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]carbamothioylamino]benzoate
CID 11879587
[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(4-phenylphenyl)methyl]azanium
CID 11886280
6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73132391
N-(cyclopropylmethyl)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 74685832
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 11886297
1-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11886192

Frequently Asked Questions

What is the IUPAC name of [(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]-(pyridin-2-ylmethyl)azanium?
The IUPAC name of [(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]-(pyridin-2-ylmethyl)azanium (CID 11867551) is [(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]-(pyridin-2-ylmethyl)azanium.
What is the SMILES notation for [(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]-(pyridin-2-ylmethyl)azanium?
The canonical SMILES for [(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]-(pyridin-2-ylmethyl)azanium is CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccccn2)c1.
What is the InChIKey of [(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]-(pyridin-2-ylmethyl)azanium?
The InChIKey is BILBSWMBFCNYSH-VNTMZGSJSA-O. The full InChI is InChI=1S/C21H25N7O3/c1-27(2)15-7-5-8-16(10-15)31-21-24-25-26-28(21)18-13-30-19-17(12-29-20(18)19)23-11-14-6-3-4-9-22-14/h3-10,17-20,23H,11-13H2,1-2H3/p+1/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(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]-(pyridin-2-ylmethyl)azanium?
[(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]-(pyridin-2-ylmethyl)azanium has a molecular weight of 424.49 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(pyridin-2-ylmethyl)azanium is sourced from PubChem (CID 11867551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).