6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid

C14H18N2O2 — CID 67167557

IUPAC6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
SMILESCN1CCC2CN(C(=O)O)CC2c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-15-7-6-10-8-16(14(17)18)9-12(10)11-4-2-3-5-13(11)15/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeyGWUCNIMAEYOEMB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds

About 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid

6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid (PubChem CID 67167557) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
PubChem CID67167557
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
SMILESCN1CCC2CN(C(=O)O)CC2c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-15-7-6-10-8-16(14(17)18)9-12(10)11-4-2-3-5-13(11)15/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeyGWUCNIMAEYOEMB-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid with MolForge

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Related Compounds

(3aS,10bR)-3,3a,4,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][1]benzazepine-2-carboxylic acid
CID 67168493
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
(4S)-1-methyl-4-phenyl-3,4-dihydro-2H-quinoline
CID 38988807
4-methoxy-1-methyl-3,4-dihydro-2H-quinoline
CID 15531030
(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
CID 67167104
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 67928969
ethane;1-methyl-3,4-dihydro-2H-quinolin-4-amine
CID 142426417
1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one
CID 125221779
N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)propanamide
CID 110751361
methyl 2-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetate
CID 115031353
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
N-(4-chlorophenyl)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 143284729

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The IUPAC name of 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid (CID 67167557) is 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The canonical SMILES for 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid is CN1CCC2CN(C(=O)O)CC2c2ccccc21.
What is the InChIKey of 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
The InChIKey is GWUCNIMAEYOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-7-6-10-8-16(14(17)18)9-12(10)11-4-2-3-5-13(11)15/h2-5,10,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid?
6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 67167557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).