N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H30ClN3O4 — CID 56514500

IUPACN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOCCNC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)cc1Cl
InChIInChI=1S/C25H30ClN3O4/c1-16(2)12-23(30)29-15-18-7-5-4-6-17(18)13-22(29)25(32)28-19-8-9-20(21(26)14-19)24(31)27-10-11-33-3/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyIJWRQYXXUVVALE-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.65
Rot. Bonds8

About N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56514500) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID56514500
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC NameN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOCCNC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)cc1Cl
InChIInChI=1S/C25H30ClN3O4/c1-16(2)12-23(30)29-15-18-7-5-4-6-17(18)13-22(29)25(32)28-19-8-9-20(21(26)14-19)24(31)27-10-11-33-3/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyIJWRQYXXUVVALE-UHFFFAOYSA-N
XLogP3.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527949
4-[(3-amino-3-phenylpropanoyl)amino]-2-chloro-N-(2-methoxyethyl)benzamide;hydrochloride
CID 119950265
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527860
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51121271
4-[(3-aminocyclopentanecarbonyl)amino]-2-chloro-N-(2-methoxyethyl)benzamide;hydrochloride
CID 119737826
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55877770
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
N-[3-[3-chloro-4-(2-methoxyethylcarbamoyl)anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55877259

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56514500) is N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COCCNC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)CC(C)C)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IJWRQYXXUVVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16(2)12-23(30)29-15-18-7-5-4-6-17(18)13-22(29)25(32)28-19-8-9-20(21(26)14-19)24(31)27-10-11-33-3/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56514500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).