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

C18H22N4O3 — CID 56881728

IUPAC(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccoc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O3/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyOICNQBOVRRAQPE-XJKSGUPXSA-N
MW342.40 g/mol
LogP1.70
Rot. Bonds4

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

(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56881728) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4aS,8aR)-6-(furan-3-carbonyl)-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-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56881728
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccoc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O3/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyOICNQBOVRRAQPE-XJKSGUPXSA-N
XLogP1.70
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(furan-3-carbonyl)-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-(furan-3-carbonyl)-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-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56881728) is (4aS,8aR)-6-(furan-3-carbonyl)-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-(furan-3-carbonyl)-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-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccoc1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OICNQBOVRRAQPE-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(furan-3-carbonyl)-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 342.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(furan-3-carbonyl)-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 56881728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).