(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C21H32ClN3O2 — CID 154885976

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCl.NCCN1C(=O)CC[C@H]2CN(C(=O)CCCCc3ccccc3)CC[C@H]21
InChIInChI=1S/C21H31N3O2.ClH/c22-13-15-24-19-12-14-23(16-18(19)10-11-21(24)26)20(25)9-5-4-8-17-6-2-1-3-7-17;/h1-3,6-7,18-19H,4-5,8-16,22H2;1H/t18-,19+;/m0./s1
InChIKeyJXNLHCQDFQWXJJ-GRTNUQQKSA-N
MW393.96 g/mol
LogP2.62
Rot. Bonds7

About (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154885976) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154885976
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCl.NCCN1C(=O)CC[C@H]2CN(C(=O)CCCCc3ccccc3)CC[C@H]21
InChIInChI=1S/C21H31N3O2.ClH/c22-13-15-24-19-12-14-23(16-18(19)10-11-21(24)26)20(25)9-5-4-8-17-6-2-1-3-7-17;/h1-3,6-7,18-19H,4-5,8-16,22H2;1H/t18-,19+;/m0./s1
InChIKeyJXNLHCQDFQWXJJ-GRTNUQQKSA-N
XLogP2.62
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride with MolForge

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Related Compounds

(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
(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
(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)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70767328
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56881410
(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
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154885976) is (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-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-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is Cl.NCCN1C(=O)CC[C@H]2CN(C(=O)CCCCc3ccccc3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is JXNLHCQDFQWXJJ-GRTNUQQKSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c22-13-15-24-19-12-14-23(16-18(19)10-11-21(24)26)20(25)9-5-4-8-17-6-2-1-3-7-17;/h1-3,6-7,18-19H,4-5,8-16,22H2;1H/t18-,19+;/m0./s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154885976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).