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

C19H24N4O3 — CID 56905457

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccoc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H24N4O3/c1-13-6-9-26-18(13)19(25)22-7-5-16-14(11-22)2-3-17(24)23(16)8-4-15-10-20-12-21-15/h6,9-10,12,14,16H,2-5,7-8,11H2,1H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyGFZYEMVTTAROOC-GOEBONIOSA-N
MW356.43 g/mol
LogP2.01
Rot. Bonds4

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56905457) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56905457
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccoc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H24N4O3/c1-13-6-9-26-18(13)19(25)22-7-5-16-14(11-22)2-3-17(24)23(16)8-4-15-10-20-12-21-15/h6,9-10,12,14,16H,2-5,7-8,11H2,1H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyGFZYEMVTTAROOC-GOEBONIOSA-N
XLogP2.01
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-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)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56905457) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccoc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GFZYEMVTTAROOC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-6-9-26-18(13)19(25)22-7-5-16-14(11-22)2-3-17(24)23(16)8-4-15-10-20-12-21-15/h6,9-10,12,14,16H,2-5,7-8,11H2,1H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 356.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-methylfuran-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56905457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).