(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride

C20H25Cl2N3O2 — CID 154919884

IUPAC(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
SMILESCl.Cl.c1cc(-c2ccc3c(c2)OCO3)cc(N2CC[C@@H]3NCCC[C@@H]3C2)n1
InChIInChI=1S/C20H23N3O2.2ClH/c1-2-16-12-23(9-6-17(16)21-7-1)20-11-15(5-8-22-20)14-3-4-18-19(10-14)25-13-24-18;;/h3-5,8,10-11,16-17,21H,1-2,6-7,9,12-13H2;2*1H/t16-,17+;;/m1../s1
InChIKeyMLSVSNIGXYJOSC-LWPKXAGOSA-N
MW410.35 g/mol
LogP3.90
Rot. Bonds2

About (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride

(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride (PubChem CID 154919884) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
PubChem CID154919884
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
SMILESCl.Cl.c1cc(-c2ccc3c(c2)OCO3)cc(N2CC[C@@H]3NCCC[C@@H]3C2)n1
InChIInChI=1S/C20H23N3O2.2ClH/c1-2-16-12-23(9-6-17(16)21-7-1)20-11-15(5-8-22-20)14-3-4-18-19(10-14)25-13-24-18;;/h3-5,8,10-11,16-17,21H,1-2,6-7,9,12-13H2;2*1H/t16-,17+;;/m1../s1
InChIKeyMLSVSNIGXYJOSC-LWPKXAGOSA-N
XLogP3.90
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride with MolForge

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Related Compounds

4-(2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl)-1H-pyrimidin-6-one
CID 136989768
4-methyl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)pyridine
CID 63257496
2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline
CID 166266864
6-(5-tert-butyl-2-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 107875505
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]piperidin-3-ol
CID 77088330
4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541943
4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-6-pyrazol-1-ylpyrimidin-2-amine
CID 166266865
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The IUPAC name of (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride (CID 154919884) is (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride.
What is the SMILES notation for (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The canonical SMILES for (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride is Cl.Cl.c1cc(-c2ccc3c(c2)OCO3)cc(N2CC[C@@H]3NCCC[C@@H]3C2)n1.
What is the InChIKey of (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The InChIKey is MLSVSNIGXYJOSC-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H23N3O2.2ClH/c1-2-16-12-23(9-6-17(16)21-7-1)20-11-15(5-8-22-20)14-3-4-18-19(10-14)25-13-24-18;;/h3-5,8,10-11,16-17,21H,1-2,6-7,9,12-13H2;2*1H/t16-,17+;;/m1../s1.
What are the key properties of (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
(4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-(1,3-benzodioxol-5-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride is sourced from PubChem (CID 154919884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).