3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide

C27H28ClN3O2 — CID 59190879

IUPAC3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
SMILESCCc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-3-19-7-8-22(15-25(19)28)26(32)29-16-18-5-4-6-21(13-18)27(33)30-24-10-9-20-11-12-31(2)17-23(20)14-24/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyHCTXXLLLMFRIEF-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.07
Rot. Bonds6

About 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide

3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide (PubChem CID 59190879) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
PubChem CID59190879
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
SMILESCCc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-3-19-7-8-22(15-25(19)28)26(32)29-16-18-5-4-6-21(13-18)27(33)30-24-10-9-20-11-12-31(2)17-23(20)14-24/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyHCTXXLLLMFRIEF-UHFFFAOYSA-N
XLogP5.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide 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 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide (CID 59190879) is 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide is CCc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The InChIKey is HCTXXLLLMFRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-3-19-7-8-22(15-25(19)28)26(32)29-16-18-5-4-6-21(13-18)27(33)30-24-10-9-20-11-12-31(2)17-23(20)14-24/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 59190879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).