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

C18H24N4O2 — CID 133128744

IUPAC(4aR,8aS)-6-(furan-2-ylmethyl)-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(Cc3ccco3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C18H24N4O2/c23-18-4-3-14-11-21(12-16-2-1-9-24-16)7-6-17(14)22(18)8-5-15-10-19-13-20-15/h1-2,9-10,13-14,17H,3-8,11-12H2,(H,19,20)/t14-,17+/m1/s1
InChIKeyWRTUCIMMYVKHQM-PBHICJAKSA-N
MW328.42 g/mol
LogP2.06
Rot. Bonds5

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

(4aR,8aS)-6-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133128744) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (4aR,8aS)-6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133128744
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(4aR,8aS)-6-(furan-2-ylmethyl)-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(Cc3ccco3)CC[C@@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C18H24N4O2/c23-18-4-3-14-11-21(12-16-2-1-9-24-16)7-6-17(14)22(18)8-5-15-10-19-13-20-15/h1-2,9-10,13-14,17H,3-8,11-12H2,(H,19,20)/t14-,17+/m1/s1
InChIKeyWRTUCIMMYVKHQM-PBHICJAKSA-N
XLogP2.06
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133128744) is (4aR,8aS)-6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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(Cc3ccco3)CC[C@@H]2N1CCc1cnc[nH]1.
What is the InChIKey of (4aR,8aS)-6-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WRTUCIMMYVKHQM-PBHICJAKSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-18-4-3-14-11-21(12-16-2-1-9-24-16)7-6-17(14)22(18)8-5-15-10-19-13-20-15/h1-2,9-10,13-14,17H,3-8,11-12H2,(H,19,20)/t14-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(furan-2-ylmethyl)-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 328.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(furan-2-ylmethyl)-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 133128744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).