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

C20H26N4O2 — CID 133122800

IUPAC(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C20H26N4O2/c25-20-6-5-16-14-23(9-1-3-18-4-2-12-26-18)10-8-19(16)24(20)11-7-17-13-21-15-22-17/h1-4,12-13,15-16,19H,5-11,14H2,(H,21,22)/b3-1+/t16-,19+/m1/s1
InChIKeyLCAVMYLYOVFNFE-AGIVODPYSA-N
MW354.45 g/mol
LogP2.57
Rot. Bonds6

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

(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133122800) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133122800
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C20H26N4O2/c25-20-6-5-16-14-23(9-1-3-18-4-2-12-26-18)10-8-19(16)24(20)11-7-17-13-21-15-22-17/h1-4,12-13,15-16,19H,5-11,14H2,(H,21,22)/b3-1+/t16-,19+/m1/s1
InChIKeyLCAVMYLYOVFNFE-AGIVODPYSA-N
XLogP2.57
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-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 (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133122800) is (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-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 (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1CCc1cnc[nH]1.
What is the InChIKey of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LCAVMYLYOVFNFE-AGIVODPYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20-6-5-16-14-23(9-1-3-18-4-2-12-26-18)10-8-19(16)24(20)11-7-17-13-21-15-22-17/h1-4,12-13,15-16,19H,5-11,14H2,(H,21,22)/b3-1+/t16-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-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 354.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-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 133122800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).