6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C20H25N3O4 — CID 22344462

IUPAC6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(Nc3cccc(C)c3C#N)CC2CC1C(=O)O
InChIInChI=1S/C20H25N3O4/c1-12-4-3-5-17(16(12)10-21)22-15-7-6-13-11-23(20(26)27-2)18(19(24)25)9-14(13)8-15/h3-5,13-15,18,22H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyDWQIXPZNFDKOBD-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.99
Rot. Bonds3

About 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22344462) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22344462
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(Nc3cccc(C)c3C#N)CC2CC1C(=O)O
InChIInChI=1S/C20H25N3O4/c1-12-4-3-5-17(16(12)10-21)22-15-7-6-13-11-23(20(26)27-2)18(19(24)25)9-14(13)8-15/h3-5,13-15,18,22H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyDWQIXPZNFDKOBD-UHFFFAOYSA-N
XLogP2.99
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 22344462) is 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is COC(=O)N1CC2CCC(Nc3cccc(C)c3C#N)CC2CC1C(=O)O.
What is the InChIKey of 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DWQIXPZNFDKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-4-3-5-17(16(12)10-21)22-15-7-6-13-11-23(20(26)27-2)18(19(24)25)9-14(13)8-15/h3-5,13-15,18,22H,6-9,11H2,1-2H3,(H,24,25).
What are the key properties of 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22344462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).