(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C19H26N2O3 — CID 154570449

IUPAC(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=CC[C@@]1(C(N)=O)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C
InChIInChI=1S/C19H26N2O3/c1-11(2)7-8-19(18(20)23)10-14-5-6-16(19)21(14)17(22)15-9-12(3)24-13(15)4/h7,9,14,16H,5-6,8,10H2,1-4H3,(H2,20,23)/t14-,16+,19+/m0/s1
InChIKeyMHWGKSVXPSDNSE-ZSZQSSIHSA-N
MW330.43 g/mol
LogP3.10
Rot. Bonds4

About (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154570449) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154570449
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=CC[C@@]1(C(N)=O)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C
InChIInChI=1S/C19H26N2O3/c1-11(2)7-8-19(18(20)23)10-14-5-6-16(19)21(14)17(22)15-9-12(3)24-13(15)4/h7,9,14,16H,5-6,8,10H2,1-4H3,(H2,20,23)/t14-,16+,19+/m0/s1
InChIKeyMHWGKSVXPSDNSE-ZSZQSSIHSA-N
XLogP3.10
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154570449) is (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)=CC[C@@]1(C(N)=O)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C.
What is the InChIKey of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MHWGKSVXPSDNSE-ZSZQSSIHSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-11(2)7-8-19(18(20)23)10-14-5-6-16(19)21(14)17(22)15-9-12(3)24-13(15)4/h7,9,14,16H,5-6,8,10H2,1-4H3,(H2,20,23)/t14-,16+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-(3-methylbut-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154570449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).