(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H28N4O3 — CID 146042950

IUPAC(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCCc2cnc[nH]2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C
InChIInChI=1S/C21H28N4O3/c1-4-21(20(27)23-8-7-15-11-22-12-24-15)10-16-5-6-18(21)25(16)19(26)17-9-13(2)28-14(17)3/h9,11-12,16,18H,4-8,10H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,21+/m0/s1
InChIKeyPPVXACGRRUDCOZ-YRISNDGFSA-N
MW384.48 g/mol
LogP2.75
Rot. Bonds6

About (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146042950) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146042950
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCCc2cnc[nH]2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C)oc1C
InChIInChI=1S/C21H28N4O3/c1-4-21(20(27)23-8-7-15-11-22-12-24-15)10-16-5-6-18(21)25(16)19(26)17-9-13(2)28-14(17)3/h9,11-12,16,18H,4-8,10H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,21+/m0/s1
InChIKeyPPVXACGRRUDCOZ-YRISNDGFSA-N
XLogP2.75
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 146042950) is (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@]1(C(=O)NCCc2cnc[nH]2)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-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PPVXACGRRUDCOZ-YRISNDGFSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-21(20(27)23-8-7-15-11-22-12-24-15)10-16-5-6-18(21)25(16)19(26)17-9-13(2)28-14(17)3/h9,11-12,16,18H,4-8,10H2,1-3H3,(H,22,24)(H,23,27)/t16-,18+,21+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146042950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).