[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C21H29N3O — CID 135090967

IUPAC[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1ccc2nc(N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)cc(C)c2c1
InChIInChI=1S/C21H29N3O/c1-15-5-6-18-17(11-15)16(2)12-20(22-18)24-10-8-21(14-25)7-4-9-23(3)19(21)13-24/h5-6,11-12,19,25H,4,7-10,13-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyBAYAOLGWTBBFOE-TZIWHRDSSA-N
MW339.48 g/mol
LogP3.13
Rot. Bonds2

About [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135090967) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135090967
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1ccc2nc(N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)cc(C)c2c1
InChIInChI=1S/C21H29N3O/c1-15-5-6-18-17(11-15)16(2)12-20(22-18)24-10-8-21(14-25)7-4-9-23(3)19(21)13-24/h5-6,11-12,19,25H,4,7-10,13-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyBAYAOLGWTBBFOE-TZIWHRDSSA-N
XLogP3.13
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135090967) is [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is Cc1ccc2nc(N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)cc(C)c2c1.
What is the InChIKey of [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is BAYAOLGWTBBFOE-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-5-6-18-17(11-15)16(2)12-20(22-18)24-10-8-21(14-25)7-4-9-23(3)19(21)13-24/h5-6,11-12,19,25H,4,7-10,13-14H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 339.48 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135090967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).