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

C25H29N5O4 — CID 11911807

IUPACN-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O4/c1-29(12-17-6-4-3-5-7-17)13-19-14-30(28-27-19)22-16-34-23-21(15-33-24(22)23)26-25(31)18-8-10-20(32-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1
InChIKeyUKAUGMQANYMWLM-CJRSTVEYSA-N
MW463.54 g/mol
LogP2.06
Rot. Bonds8

About N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (PubChem CID 11911807) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
PubChem CID11911807
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O4/c1-29(12-17-6-4-3-5-7-17)13-19-14-30(28-27-19)22-16-34-23-21(15-33-24(22)23)26-25(31)18-8-10-20(32-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1
InChIKeyUKAUGMQANYMWLM-CJRSTVEYSA-N
XLogP2.06
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.06
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-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (CID 11911807) is N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CN(C)Cc3ccccc3)nn2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The InChIKey is UKAUGMQANYMWLM-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-29(12-17-6-4-3-5-7-17)13-19-14-30(28-27-19)22-16-34-23-21(15-33-24(22)23)26-25(31)18-8-10-20(32-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide has a molecular weight of 463.54 g/mol, XLogP of 2.06, 8 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-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 11911807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).