N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H35N3O3 — CID 5163553

IUPACN-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C26H35N3O3/c1-5-7-17-29(6-2)18-16-27-25(30)23-21-10-8-9-11-22(21)26(31)28(3)24(23)19-12-14-20(32-4)15-13-19/h8-15,23-24H,5-7,16-18H2,1-4H3,(H,27,30)
InChIKeyFIBQMZRWOABZQK-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.84
Rot. Bonds10

About N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 5163553) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID5163553
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC NameN-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C26H35N3O3/c1-5-7-17-29(6-2)18-16-27-25(30)23-21-10-8-9-11-22(21)26(31)28(3)24(23)19-12-14-20(32-4)15-13-19/h8-15,23-24H,5-7,16-18H2,1-4H3,(H,27,30)
InChIKeyFIBQMZRWOABZQK-UHFFFAOYSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
(3S,4R)-N-[2-[butyl(ethyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653879
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257
(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51973492
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146152
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5127338
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 5163553) is N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1ccc(OC)cc1.
What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FIBQMZRWOABZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-7-17-29(6-2)18-16-27-25(30)23-21-10-8-9-11-22(21)26(31)28(3)24(23)19-12-14-20(32-4)15-13-19/h8-15,23-24H,5-7,16-18H2,1-4H3,(H,27,30).
What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 5163553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).