(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C18H28N4O3 — CID 98896897

IUPAC(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCn1cncc1CN1C[C@H](C(=O)NCC2CCOCC2)[C@H]2OCC[C@H]21
InChIInChI=1S/C18H28N4O3/c1-21-12-19-9-14(21)10-22-11-15(17-16(22)4-7-25-17)18(23)20-8-13-2-5-24-6-3-13/h9,12-13,15-17H,2-8,10-11H2,1H3,(H,20,23)/t15-,16+,17+/m0/s1
InChIKeyZFNGUAZBJSZODD-GVDBMIGSSA-N
MW348.45 g/mol
LogP0.55
Rot. Bonds5

About (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98896897) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98896897
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCn1cncc1CN1C[C@H](C(=O)NCC2CCOCC2)[C@H]2OCC[C@H]21
InChIInChI=1S/C18H28N4O3/c1-21-12-19-9-14(21)10-22-11-15(17-16(22)4-7-25-17)18(23)20-8-13-2-5-24-6-3-13/h9,12-13,15-17H,2-8,10-11H2,1H3,(H,20,23)/t15-,16+,17+/m0/s1
InChIKeyZFNGUAZBJSZODD-GVDBMIGSSA-N
XLogP0.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98896897) is (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is Cn1cncc1CN1C[C@H](C(=O)NCC2CCOCC2)[C@H]2OCC[C@H]21.
What is the InChIKey of (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is ZFNGUAZBJSZODD-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-21-12-19-9-14(21)10-22-11-15(17-16(22)4-7-25-17)18(23)20-8-13-2-5-24-6-3-13/h9,12-13,15-17H,2-8,10-11H2,1H3,(H,20,23)/t15-,16+,17+/m0/s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(3-methylimidazol-4-yl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98896897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).