(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C19H26N2O5S — CID 135103539

IUPAC(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]12
InChIInChI=1S/C19H26N2O5S/c1-20-10-3-8-19(18(23)24)9-11-21(13-16(19)20)17(22)12-14-4-6-15(7-5-14)27(2,25)26/h4-7,16H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyMPFXRJMAONTNSW-APWZRJJASA-N
MW394.49 g/mol
LogP1.03
Rot. Bonds4

About (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135103539) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135103539
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]12
InChIInChI=1S/C19H26N2O5S/c1-20-10-3-8-19(18(23)24)9-11-21(13-16(19)20)17(22)12-14-4-6-15(7-5-14)27(2,25)26/h4-7,16H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyMPFXRJMAONTNSW-APWZRJJASA-N
XLogP1.03
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-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-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135108327
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
CID 135088613
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094326
(4aS,8aS)-7-(4-carbamoylbenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154918068
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135103539) is (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is MPFXRJMAONTNSW-APWZRJJASA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-20-10-3-8-19(18(23)24)9-11-21(13-16(19)20)17(22)12-14-4-6-15(7-5-14)27(2,25)26/h4-7,16H,3,8-13H2,1-2H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135103539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).