(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

C16H22ClN3O2 — CID 135112931

IUPAC(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
SMILESCc1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-11-12(17)4-5-14(18-11)20-9-7-16(15(21)22)6-3-8-19(2)13(16)10-20/h4-5,13H,3,6-10H2,1-2H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyAKYKSPANMDZEMB-CJNGLKHVSA-N
MW323.82 g/mol
LogP2.42
Rot. Bonds2

About (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

(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 (PubChem CID 135112931) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135112931
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(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
SMILESCc1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)ccc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-11-12(17)4-5-14(18-11)20-9-7-16(15(21)22)6-3-8-19(2)13(16)10-20/h4-5,13H,3,6-10H2,1-2H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyAKYKSPANMDZEMB-CJNGLKHVSA-N
XLogP2.42
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
(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
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115160
(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117249
(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094565
(4aS,8aS)-7-(2,6-dimethylquinoline-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114316
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134713383
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is AKYKSPANMDZEMB-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-11-12(17)4-5-14(18-11)20-9-7-16(15(21)22)6-3-8-19(2)13(16)10-20/h4-5,13H,3,6-10H2,1-2H3,(H,21,22)/t13-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 323.82 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135112931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).