methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride

C18H26Cl2N4O2 — CID 154920576

IUPACmethyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc2c(c1)nc(N1CC[C@@H]3NCCC[C@@H]3C1)n2C.Cl.Cl
InChIInChI=1S/C18H24N4O2.2ClH/c1-21-16-6-5-12(17(23)24-2)10-15(16)20-18(21)22-9-7-14-13(11-22)4-3-8-19-14;;/h5-6,10,13-14,19H,3-4,7-9,11H2,1-2H3;2*1H/t13-,14+;;/m1../s1
InChIKeyAPLDMMCOQWMSCN-BQFBZIMZSA-N
MW401.34 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride

methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride (PubChem CID 154920576) has the molecular formula C18H26Cl2N4O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride
PubChem CID154920576
Molecular FormulaC18H26Cl2N4O2
Molecular Weight401.34 g/mol
Exact Mass400.14
IUPAC Namemethyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc2c(c1)nc(N1CC[C@@H]3NCCC[C@@H]3C1)n2C.Cl.Cl
InChIInChI=1S/C18H24N4O2.2ClH/c1-21-16-6-5-12(17(23)24-2)10-15(16)20-18(21)22-9-7-14-13(11-22)4-3-8-19-14;;/h5-6,10,13-14,19H,3-4,7-9,11H2,1-2H3;2*1H/t13-,14+;;/m1../s1
InChIKeyAPLDMMCOQWMSCN-BQFBZIMZSA-N
XLogP2.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride (CID 154920576) is methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride is COC(=O)c1ccc2c(c1)nc(N1CC[C@@H]3NCCC[C@@H]3C1)n2C.Cl.Cl.
What is the InChIKey of methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride?
The InChIKey is APLDMMCOQWMSCN-BQFBZIMZSA-N. The full InChI is InChI=1S/C18H24N4O2.2ClH/c1-21-16-6-5-12(17(23)24-2)10-15(16)20-18(21)22-9-7-14-13(11-22)4-3-8-19-14;;/h5-6,10,13-14,19H,3-4,7-9,11H2,1-2H3;2*1H/t13-,14+;;/m1../s1.
What are the key properties of methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride?
methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride has a molecular weight of 401.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 154920576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).