(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C17H27ClN4O3 — CID 154894721

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18;/h13,15H,3-10,18H2,1-2H3;1H/t13-,15+;/m0./s1
InChIKeyLHTKGWZSDWANDW-NQQJLSKUSA-N
MW370.88 g/mol
LogP1.05
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154894721) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154894721
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18;/h13,15H,3-10,18H2,1-2H3;1H/t13-,15+;/m0./s1
InChIKeyLHTKGWZSDWANDW-NQQJLSKUSA-N
XLogP1.05
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride with MolForge

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91910350
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone
CID 110252871
(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915608
(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154885976
(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894637
(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911310
(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)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126886

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154894721) is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is Cc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1.Cl.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is LHTKGWZSDWANDW-NQQJLSKUSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18;/h13,15H,3-10,18H2,1-2H3;1H/t13-,15+;/m0./s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).