(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H28N4O2 — CID 56891811

IUPAC(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)oc1C
InChIInChI=1S/C20H28N4O2/c1-14-9-18(26-15(14)2)12-23-7-6-19-16(11-23)3-4-20(25)24(19)8-5-17-10-21-13-22-17/h9-10,13,16,19H,3-8,11-12H2,1-2H3,(H,21,22)/t16-,19+/m0/s1
InChIKeyYGTYJEMRVIAJMA-QFBILLFUSA-N
MW356.47 g/mol
LogP2.68
Rot. Bonds5

About (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56891811) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56891811
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)oc1C
InChIInChI=1S/C20H28N4O2/c1-14-9-18(26-15(14)2)12-23-7-6-19-16(11-23)3-4-20(25)24(19)8-5-17-10-21-13-22-17/h9-10,13,16,19H,3-8,11-12H2,1-2H3,(H,21,22)/t16-,19+/m0/s1
InChIKeyYGTYJEMRVIAJMA-QFBILLFUSA-N
XLogP2.68
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56891811) is (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)oc1C.
What is the InChIKey of (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YGTYJEMRVIAJMA-QFBILLFUSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-9-18(26-15(14)2)12-23-7-6-19-16(11-23)3-4-20(25)24(19)8-5-17-10-21-13-22-17/h9-10,13,16,19H,3-8,11-12H2,1-2H3,(H,21,22)/t16-,19+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(4,5-dimethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56891811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).