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

C19H24ClN3O — CID 135093568

IUPAC[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]12
InChIInChI=1S/C19H24ClN3O/c1-22-9-2-6-19(13-24)7-10-23(12-18(19)22)17-5-8-21-16-4-3-14(20)11-15(16)17/h3-5,8,11,18,24H,2,6-7,9-10,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyUVQQSGAHXGYMNG-RTBURBONSA-N
MW345.87 g/mol
LogP3.17
Rot. Bonds2

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

[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135093568) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135093568
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]12
InChIInChI=1S/C19H24ClN3O/c1-22-9-2-6-19(13-24)7-10-23(12-18(19)22)17-5-8-21-16-4-3-14(20)11-15(16)17/h3-5,8,11,18,24H,2,6-7,9-10,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyUVQQSGAHXGYMNG-RTBURBONSA-N
XLogP3.17
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-7-(6-chloroquinolin-4-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-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135093568) is [(4aS,8aS)-7-(6-chloroquinolin-4-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-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(c3ccnc4ccc(Cl)cc34)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is UVQQSGAHXGYMNG-RTBURBONSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-22-9-2-6-19(13-24)7-10-23(12-18(19)22)17-5-8-21-16-4-3-14(20)11-15(16)17/h3-5,8,11,18,24H,2,6-7,9-10,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 345.87 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135093568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).