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

C23H26N6O4 — CID 73131095

IUPACN-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2COC3C2OCC3n2nnnc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N6O4/c1-28(2)16-8-4-14(5-9-16)22-25-26-27-29(22)19-13-33-20-18(12-32-21(19)20)24-23(30)15-6-10-17(31-3)11-7-15/h4-11,18-21H,12-13H2,1-3H3,(H,24,30)
InChIKeyMIIPQNTXXJAAGI-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.55
Rot. Bonds6

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

N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (PubChem CID 73131095) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
PubChem CID73131095
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2COC3C2OCC3n2nnnc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N6O4/c1-28(2)16-8-4-14(5-9-16)22-25-26-27-29(22)19-13-33-20-18(12-32-21(19)20)24-23(30)15-6-10-17(31-3)11-7-15/h4-11,18-21H,12-13H2,1-3H3,(H,24,30)
InChIKeyMIIPQNTXXJAAGI-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[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
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
4-methoxy-N-[6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 73134395
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,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
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-[(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
N-[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132365
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-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The IUPAC name of 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) is N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2COC3C2OCC3n2nnnc2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The InChIKey is MIIPQNTXXJAAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-28(2)16-8-4-14(5-9-16)22-25-26-27-29(22)19-13-33-20-18(12-32-21(19)20)24-23(30)15-6-10-17(31-3)11-7-15/h4-11,18-21H,12-13H2,1-3H3,(H,24,30).
What are the key properties of N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide has a molecular weight of 450.50 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 73131095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).