(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C21H27N3O3 — CID 135098399

IUPAC(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1cccc2c(C)cc(N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)nc12
InChIInChI=1S/C21H27N3O3/c1-14-12-18(22-19-15(14)6-4-7-16(19)27-3)24-11-9-21(20(25)26)8-5-10-23(2)17(21)13-24/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H,25,26)/t17-,21+/m1/s1
InChIKeyREOPLRVMTLXTHK-UTKZUKDTSA-N
MW369.47 g/mol
LogP2.93
Rot. Bonds3

About (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135098399) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135098399
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1cccc2c(C)cc(N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)nc12
InChIInChI=1S/C21H27N3O3/c1-14-12-18(22-19-15(14)6-4-7-16(19)27-3)24-11-9-21(20(25)26)8-5-10-23(2)17(21)13-24/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H,25,26)/t17-,21+/m1/s1
InChIKeyREOPLRVMTLXTHK-UTKZUKDTSA-N
XLogP2.93
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-7-(5-chloro-6-methyl-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112931
(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135089759
(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135091638
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
8-methoxy-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline
CID 6456448
(2S,6S)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271146
(2R,6R)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271148
(5R)-2-(8-methoxy-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97200151
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092481
(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133138456
[(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
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135098399) is (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is COc1cccc2c(C)cc(N3CC[C@@]4(C(=O)O)CCCN(C)[C@@H]4C3)nc12.
What is the InChIKey of (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is REOPLRVMTLXTHK-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-12-18(22-19-15(14)6-4-7-16(19)27-3)24-11-9-21(20(25)26)8-5-10-23(2)17(21)13-24/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H,25,26)/t17-,21+/m1/s1.
What are the key properties of (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135098399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).