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

C19H26N2O4 — CID 22344476

IUPAC6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(NCc3ccccc3)CC2CC1C(=O)O
InChIInChI=1S/C19H26N2O4/c1-25-19(24)21-12-14-7-8-16(9-15(14)10-17(21)18(22)23)20-11-13-5-3-2-4-6-13/h2-6,14-17,20H,7-12H2,1H3,(H,22,23)
InChIKeySCDQGOJYIJRZMW-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.49
Rot. Bonds4

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

6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22344476) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22344476
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(NCc3ccccc3)CC2CC1C(=O)O
InChIInChI=1S/C19H26N2O4/c1-25-19(24)21-12-14-7-8-16(9-15(14)10-17(21)18(22)23)20-11-13-5-3-2-4-6-13/h2-6,14-17,20H,7-12H2,1H3,(H,22,23)
InChIKeySCDQGOJYIJRZMW-UHFFFAOYSA-N
XLogP2.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-(2-cyano-3-methylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22344462
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22067624
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 22344459
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
methyl 3-(benzylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83993625
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 22880793
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
methyl 5-(benzylamino)-1-cyclobutylpiperidine-3-carboxylate
CID 83993878

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 22344476) is 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is COC(=O)N1CC2CCC(NCc3ccccc3)CC2CC1C(=O)O.
What is the InChIKey of 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SCDQGOJYIJRZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-25-19(24)21-12-14-7-8-16(9-15(14)10-17(21)18(22)23)20-11-13-5-3-2-4-6-13/h2-6,14-17,20H,7-12H2,1H3,(H,22,23).
What are the key properties of 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22344476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).