1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride

C17H26Cl2N4O2 — CID 166600126

IUPAC1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCc3ncccc3C2)C1.Cl.Cl
InChIInChI=1S/C17H24N4O2.2ClH/c1-12(22)21-10-14(4-5-15(18)11-21)17(23)20-8-6-16-13(9-20)3-2-7-19-16;;/h2-3,7,14-15H,4-6,8-11,18H2,1H3;2*1H/t14-,15+;;/m1../s1
InChIKeyTZEWDRSCVJHWQI-AMTWEWDESA-N
MW389.33 g/mol
LogP1.40
Rot. Bonds1

About 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride

1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride (PubChem CID 166600126) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
PubChem CID166600126
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Name1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCc3ncccc3C2)C1.Cl.Cl
InChIInChI=1S/C17H24N4O2.2ClH/c1-12(22)21-10-14(4-5-15(18)11-21)17(23)20-8-6-16-13(9-20)3-2-7-19-16;;/h2-3,7,14-15H,4-6,8-11,18H2,1H3;2*1H/t14-,15+;;/m1../s1
InChIKeyTZEWDRSCVJHWQI-AMTWEWDESA-N
XLogP1.40
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)piperidin-1-yl]-2-methoxyethanone
CID 97193702
7,8-dihydro-5H-1,6-naphthyridin-6-yl(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 155503871
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 64591824
1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
CID 165420780
7,8-dihydro-5H-1,6-naphthyridin-6-yl(pyrrolidin-2-yl)methanone
CID 60862419
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
CID 166600050
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 175128670
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 64591291
2-amino-3-cyclopropyl-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 112735249

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride (CID 166600126) is 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCc3ncccc3C2)C1.Cl.Cl.
What is the InChIKey of 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride?
The InChIKey is TZEWDRSCVJHWQI-AMTWEWDESA-N. The full InChI is InChI=1S/C17H24N4O2.2ClH/c1-12(22)21-10-14(4-5-15(18)11-21)17(23)20-8-6-16-13(9-20)3-2-7-19-16;;/h2-3,7,14-15H,4-6,8-11,18H2,1H3;2*1H/t14-,15+;;/m1../s1.
What are the key properties of 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride?
1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride has a molecular weight of 389.33 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 166600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).