N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide

C18H22N4O5 — CID 11886683

IUPACN-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(OC)cc2)nn1
InChIInChI=1S/C18H22N4O5/c1-24-8-12-7-22(21-20-12)15-10-27-16-14(9-26-17(15)16)19-18(23)11-3-5-13(25-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1
InChIKeyGVRWFMLLSAJZNB-MWDXBVQZSA-N
MW374.40 g/mol
LogP0.57
Rot. Bonds6

About N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide

N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (PubChem CID 11886683) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
PubChem CID11886683
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(OC)cc2)nn1
InChIInChI=1S/C18H22N4O5/c1-24-8-12-7-22(21-20-12)15-10-27-16-14(9-26-17(15)16)19-18(23)11-3-5-13(25-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1
InChIKeyGVRWFMLLSAJZNB-MWDXBVQZSA-N
XLogP0.57
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (CID 11886683) is N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(OC)cc2)nn1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The InChIKey is GVRWFMLLSAJZNB-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-24-8-12-7-22(21-20-12)15-10-27-16-14(9-26-17(15)16)19-18(23)11-3-5-13(25-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide has a molecular weight of 374.40 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 11886683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).