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

C21H26F3N3O — CID 135108026

IUPAC[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H26F3N3O/c1-14-10-18(16-5-4-15(21(22,23)24)11-17(16)25-14)27-9-7-20(13-28)6-3-8-26(2)19(20)12-27/h4-5,10-11,19,28H,3,6-9,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyMIPHIPWJSONDTL-WOJBJXKFSA-N
MW393.45 g/mol
LogP3.85
Rot. Bonds2

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

[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135108026) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135108026
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H26F3N3O/c1-14-10-18(16-5-4-15(21(22,23)24)11-17(16)25-14)27-9-7-20(13-28)6-3-8-26(2)19(20)12-27/h4-5,10-11,19,28H,3,6-9,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyMIPHIPWJSONDTL-WOJBJXKFSA-N
XLogP3.85
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135108026) is [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is Cc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is MIPHIPWJSONDTL-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-14-10-18(16-5-4-15(21(22,23)24)11-17(16)25-14)27-9-7-20(13-28)6-3-8-26(2)19(20)12-27/h4-5,10-11,19,28H,3,6-9,12-13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 393.45 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135108026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).