[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride

C18H29Cl2N3O2 — CID 154918447

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3cccc(CN)c3)C[C@@H]12.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-20-8-3-6-18(13-22)7-9-21(12-16(18)20)17(23)15-5-2-4-14(10-15)11-19;;/h2,4-5,10,16,22H,3,6-9,11-13,19H2,1H3;2*1H/t16-,18-;;/m1../s1
InChIKeyGXCXYDAFJXUYNH-XMHBETNISA-N
MW390.36 g/mol
LogP1.91
Rot. Bonds3

About [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride (PubChem CID 154918447) has the molecular formula C18H29Cl2N3O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
PubChem CID154918447
Molecular FormulaC18H29Cl2N3O2
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3cccc(CN)c3)C[C@@H]12.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-20-8-3-6-18(13-22)7-9-21(12-16(18)20)17(23)15-5-2-4-14(10-15)11-19;;/h2,4-5,10,16,22H,3,6-9,11-13,19H2,1H3;2*1H/t16-,18-;;/m1../s1
InChIKeyGXCXYDAFJXUYNH-XMHBETNISA-N
XLogP1.91
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 135103232
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 135119771
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 135105249
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
[3-(aminomethyl)phenyl]-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936686
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one
CID 135095313
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 135116676

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride (CID 154918447) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride is CN1CCC[C@]2(CO)CCN(C(=O)c3cccc(CN)c3)C[C@@H]12.Cl.Cl.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride?
The InChIKey is GXCXYDAFJXUYNH-XMHBETNISA-N. The full InChI is InChI=1S/C18H27N3O2.2ClH/c1-20-8-3-6-18(13-22)7-9-21(12-16(18)20)17(23)15-5-2-4-14(10-15)11-19;;/h2,4-5,10,16,22H,3,6-9,11-13,19H2,1H3;2*1H/t16-,18-;;/m1../s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 154918447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).