2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C35H38ClN3O4 — CID 174536145

IUPAC2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCCC1C(C(=O)O)=CC=CC1(C)C(=O)O.Cc1ccc(Cn2ccc3ccnc(N4CCc5ccccc5C4)c32)cc1.Cl
InChIInChI=1S/C24H23N3.C11H14O4.ClH/c1-18-6-8-19(9-7-18)16-26-14-12-21-10-13-25-24(23(21)26)27-15-11-20-4-2-3-5-22(20)17-27;1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;/h2-10,12-14H,11,15-17H2,1H3;4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyYXHSCGCUDGUQOJ-UHFFFAOYSA-N
MW600.16 g/mol
LogP7.06
Rot. Bonds6

About 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 174536145) has the molecular formula C35H38ClN3O4 and a molecular weight of 600.16 g/mol. Its IUPAC name is 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID174536145
Molecular FormulaC35H38ClN3O4
Molecular Weight600.16 g/mol
Exact Mass599.26
IUPAC Name2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCCC1C(C(=O)O)=CC=CC1(C)C(=O)O.Cc1ccc(Cn2ccc3ccnc(N4CCc5ccccc5C4)c32)cc1.Cl
InChIInChI=1S/C24H23N3.C11H14O4.ClH/c1-18-6-8-19(9-7-18)16-26-14-12-21-10-13-25-24(23(21)26)27-15-11-20-4-2-3-5-22(20)17-27;1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;/h2-10,12-14H,11,15-17H2,1H3;4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyYXHSCGCUDGUQOJ-UHFFFAOYSA-N
XLogP7.06
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 174536145) is 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride is CCC1C(C(=O)O)=CC=CC1(C)C(=O)O.Cc1ccc(Cn2ccc3ccnc(N4CCc5ccccc5C4)c32)cc1.Cl.
What is the InChIKey of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is YXHSCGCUDGUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3.C11H14O4.ClH/c1-18-6-8-19(9-7-18)16-26-14-12-21-10-13-25-24(23(21)26)27-15-11-20-4-2-3-5-22(20)17-27;1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15;/h2-10,12-14H,11,15-17H2,1H3;4-6,8H,3H2,1-2H3,(H,12,13)(H,14,15);1H.
What are the key properties of 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 600.16 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 174536145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).