(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride

C16H24Cl2N4 — CID 154924128

IUPAC(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
SMILESCl.Cl.c1ccc2[nH]c(CN3CC[C@@H]4NCCC[C@@H]4C3)nc2c1
InChIInChI=1S/C16H22N4.2ClH/c1-2-6-15-14(5-1)18-16(19-15)11-20-9-7-13-12(10-20)4-3-8-17-13;;/h1-2,5-6,12-13,17H,3-4,7-11H2,(H,18,19);2*1H/t12-,13+;;/m1../s1
InChIKeySMHJHLRZWNWKQN-VAALMUBNSA-N
MW343.30 g/mol
LogP2.98
Rot. Bonds2

About (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride

(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride (PubChem CID 154924128) has the molecular formula C16H24Cl2N4 and a molecular weight of 343.30 g/mol. Its IUPAC name is (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
PubChem CID154924128
Molecular FormulaC16H24Cl2N4
Molecular Weight343.30 g/mol
Exact Mass342.14
IUPAC Name(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
SMILESCl.Cl.c1ccc2[nH]c(CN3CC[C@@H]4NCCC[C@@H]4C3)nc2c1
InChIInChI=1S/C16H22N4.2ClH/c1-2-6-15-14(5-1)18-16(19-15)11-20-9-7-13-12(10-20)4-3-8-17-13;;/h1-2,5-6,12-13,17H,3-4,7-11H2,(H,18,19);2*1H/t12-,13+;;/m1../s1
InChIKeySMHJHLRZWNWKQN-VAALMUBNSA-N
XLogP2.98
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride with MolForge

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Related Compounds

2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1H-benzimidazole
CID 60978845
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
CID 67946488

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The IUPAC name of (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride (CID 154924128) is (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride.
What is the SMILES notation for (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The canonical SMILES for (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride is Cl.Cl.c1ccc2[nH]c(CN3CC[C@@H]4NCCC[C@@H]4C3)nc2c1.
What is the InChIKey of (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
The InChIKey is SMHJHLRZWNWKQN-VAALMUBNSA-N. The full InChI is InChI=1S/C16H22N4.2ClH/c1-2-6-15-14(5-1)18-16(19-15)11-20-9-7-13-12(10-20)4-3-8-17-13;;/h1-2,5-6,12-13,17H,3-4,7-11H2,(H,18,19);2*1H/t12-,13+;;/m1../s1.
What are the key properties of (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride?
(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride has a molecular weight of 343.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride is sourced from PubChem (CID 154924128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).