N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide

C21H26N4O5 — CID 89148030

IUPACN-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide
SMILESO=Cc1ccoc1C(=O)NC1COC2C1OCC2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C21H26N4O5/c26-10-14-6-7-28-18(14)21(27)22-16-11-29-20-17(12-30-19(16)20)25-9-15(23-24-25)8-13-4-2-1-3-5-13/h6-7,9-10,13,16-17,19-20H,1-5,8,11-12H2,(H,22,27)
InChIKeyVCABCONIRDNCQH-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.94
Rot. Bonds6

About N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide

N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide (PubChem CID 89148030) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide
PubChem CID89148030
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide
SMILESO=Cc1ccoc1C(=O)NC1COC2C1OCC2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C21H26N4O5/c26-10-14-6-7-28-18(14)21(27)22-16-11-29-20-17(12-30-19(16)20)25-9-15(23-24-25)8-13-4-2-1-3-5-13/h6-7,9-10,13,16-17,19-20H,1-5,8,11-12H2,(H,22,27)
InChIKeyVCABCONIRDNCQH-UHFFFAOYSA-N
XLogP1.94
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide?
The IUPAC name of N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide (CID 89148030) is N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide.
What is the SMILES notation for N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide?
The canonical SMILES for N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide is O=Cc1ccoc1C(=O)NC1COC2C1OCC2n1cc(CC2CCCCC2)nn1.
What is the InChIKey of N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide?
The InChIKey is VCABCONIRDNCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c26-10-14-6-7-28-18(14)21(27)22-16-11-29-20-17(12-30-19(16)20)25-9-15(23-24-25)8-13-4-2-1-3-5-13/h6-7,9-10,13,16-17,19-20H,1-5,8,11-12H2,(H,22,27).
What are the key properties of N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide?
N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-formylfuran-2-carboxamide is sourced from PubChem (CID 89148030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).