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

C18H24N6O2 — CID 56914731

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)n[nH]1
InChIInChI=1S/C18H24N6O2/c1-12-8-15(22-21-12)18(26)23-6-5-16-13(10-23)2-3-17(25)24(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)(H,21,22)/t13-,16+/m0/s1
InChIKeyOHEDYALCIHGTMS-XJKSGUPXSA-N
MW356.43 g/mol
LogP1.14
Rot. Bonds4

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56914731) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-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-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56914731
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)n[nH]1
InChIInChI=1S/C18H24N6O2/c1-12-8-15(22-21-12)18(26)23-6-5-16-13(10-23)2-3-17(25)24(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)(H,21,22)/t13-,16+/m0/s1
InChIKeyOHEDYALCIHGTMS-XJKSGUPXSA-N
XLogP1.14
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aS,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70784528
(4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70727846
(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133123870
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134485
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aS,8aR)-6-(6-oxo-1H-pyrimidine-5-carbonyl)-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70708685
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135271
(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70773022
(4aR,8aS)-6-(furan-3-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127391
(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-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-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56914731) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-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-(5-methyl-1H-pyrazole-3-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-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)n[nH]1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OHEDYALCIHGTMS-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12-8-15(22-21-12)18(26)23-6-5-16-13(10-23)2-3-17(25)24(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)(H,21,22)/t13-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(5-methyl-1H-pyrazole-3-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 1.14, 4 rotatable bonds, 2 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-(5-methyl-1H-pyrazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56914731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).