(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

C19H24N4O2S — CID 70784528

IUPAC(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
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)n[nH]1
InChIInChI=1S/C19H24N4O2S/c1-13-11-16(21-20-13)19(25)22-8-7-17-14(12-22)4-5-18(24)23(17)9-6-15-3-2-10-26-15/h2-3,10-11,14,17H,4-9,12H2,1H3,(H,20,21)/t14-,17+/m0/s1
InChIKeyVZDXHABZDHLMNZ-WMLDXEAASA-N
MW372.49 g/mol
LogP2.48
Rot. Bonds4

About (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

(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 (PubChem CID 70784528) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70784528
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(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
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)n[nH]1
InChIInChI=1S/C19H24N4O2S/c1-13-11-16(21-20-13)19(25)22-8-7-17-14(12-22)4-5-18(24)23(17)9-6-15-3-2-10-26-15/h2-3,10-11,14,17H,4-9,12H2,1H3,(H,20,21)/t14-,17+/m0/s1
InChIKeyVZDXHABZDHLMNZ-WMLDXEAASA-N
XLogP2.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4aS,8aR)-6-(1-methylpyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70716063
(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
(4aS,8aR)-6-(2-imidazol-1-ylacetyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70726055
(4aS,8aR)-1-propyl-6-(4-thiophen-2-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898397
(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)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56909036
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902656
(4aS,8aR)-6-(furan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883212
(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886776
(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70726408
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42451313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)n[nH]1.
What is the InChIKey of (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?
The InChIKey is VZDXHABZDHLMNZ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-11-16(21-20-13)19(25)22-8-7-17-14(12-22)4-5-18(24)23(17)9-6-15-3-2-10-26-15/h2-3,10-11,14,17H,4-9,12H2,1H3,(H,20,21)/t14-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70784528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).