N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

C22H23ClN2O2 — CID 108977280

IUPACN-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c1-14-11-15(2)19(18(23)12-14)24-20(26)22(8-9-22)21(27)25-10-7-16-5-3-4-6-17(16)13-25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyQZCSQXMLHQOSIU-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.26
Rot. Bonds3

About N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108977280) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
PubChem CID108977280
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)c(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c1-14-11-15(2)19(18(23)12-14)24-20(26)22(8-9-22)21(27)25-10-7-16-5-3-4-6-17(16)13-25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyQZCSQXMLHQOSIU-UHFFFAOYSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977275
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948145
N-(2-chloro-4,6-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973141
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108977267
N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 108978529
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108977289
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 108977259
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108977296
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982372
N-(2-chloro-4,6-dimethylphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108990632
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
1-N-(2-methylphenyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980653

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (CID 108977280) is N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is Cc1cc(C)c(NC(=O)C2(C(=O)N3CCc4ccccc4C3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is QZCSQXMLHQOSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-14-11-15(2)19(18(23)12-14)24-20(26)22(8-9-22)21(27)25-10-7-16-5-3-4-6-17(16)13-25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,26).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 382.89 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108977280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).