3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride

C29H41ClN2O4 — CID 67276273

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
SMILESCC1(C(=O)O)CCC(C(=O)O)C1(C)C.CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIInChI=1S/C19H24N2.C10H16O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h3-6,8-11H,7,12-15H2,1-2H3;6H,4-5H2,1-3H3,(H,11,12)(H,13,14);1H
InChIKeyQJUAEBNTJLIYJM-UHFFFAOYSA-N
MW517.11 g/mol
LogP5.89
Rot. Bonds6

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride (PubChem CID 67276273) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
PubChem CID67276273
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
SMILESCC1(C(=O)O)CCC(C(=O)O)C1(C)C.CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIInChI=1S/C19H24N2.C10H16O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h3-6,8-11H,7,12-15H2,1-2H3;6H,4-5H2,1-3H3,(H,11,12)(H,13,14);1H
InChIKeyQJUAEBNTJLIYJM-UHFFFAOYSA-N
XLogP5.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
N,N-dimethyl-3-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 10089109
(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
CID 110169015
3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
CID 40527436
11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one
CID 28424
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride (CID 67276273) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride is CC1(C(=O)O)CCC(C(=O)O)C1(C)C.CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride?
The InChIKey is QJUAEBNTJLIYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2.C10H16O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h3-6,8-11H,7,12-15H2,1-2H3;6H,4-5H2,1-3H3,(H,11,12)(H,13,14);1H.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride has a molecular weight of 517.11 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 67276273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).