7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H29N3O4 — CID 53146407

IUPAC7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(OC)c1)C(C(=O)N(C)C)C2
InChIInChI=1S/C24H29N3O4/c1-5-7-22(28)25-19-11-10-16-14-21(24(30)26(2)3)27(15-18(16)12-19)23(29)17-8-6-9-20(13-17)31-4/h6,8-13,21H,5,7,14-15H2,1-4H3,(H,25,28)
InChIKeyMZSLPJHEWAAKJI-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.09
Rot. Bonds6

About 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53146407) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53146407
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(OC)c1)C(C(=O)N(C)C)C2
InChIInChI=1S/C24H29N3O4/c1-5-7-22(28)25-19-11-10-16-14-21(24(30)26(2)3)27(15-18(16)12-19)23(29)17-8-6-9-20(13-17)31-4/h6,8-13,21H,5,7,14-15H2,1-4H3,(H,25,28)
InChIKeyMZSLPJHEWAAKJI-UHFFFAOYSA-N
XLogP3.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95095880
7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146412
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
(3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11226032
N-[4-(dimethylamino)phenyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110424715
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
N-(1-acetyl-2,3-dihydroindol-6-yl)-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110627267
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)benzamide
CID 19689829
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756

Frequently Asked Questions

What is the IUPAC name of 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53146407) is 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(OC)c1)C(C(=O)N(C)C)C2.
What is the InChIKey of 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MZSLPJHEWAAKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-7-22(28)25-19-11-10-16-14-21(24(30)26(2)3)27(15-18(16)12-19)23(29)17-8-6-9-20(13-17)31-4/h6,8-13,21H,5,7,14-15H2,1-4H3,(H,25,28).
What are the key properties of 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53146407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).