N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C22H28ClN3O3 — CID 44667875

IUPACN-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)C(NC(=O)C2Cc3ccccc3CN2)C(C)C)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-14(2)20(22(27)24-17-8-10-18(28-3)11-9-17)25-21(26)19-12-15-6-4-5-7-16(15)13-23-19;/h4-11,14,19-20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyBRWQNTXDICUCLG-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.91
Rot. Bonds6

About N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44667875) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44667875
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)C(NC(=O)C2Cc3ccccc3CN2)C(C)C)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-14(2)20(22(27)24-17-8-10-18(28-3)11-9-17)25-21(26)19-12-15-6-4-5-7-16(15)13-23-19;/h4-11,14,19-20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyBRWQNTXDICUCLG-UHFFFAOYSA-N
XLogP2.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44667875) is N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is COc1ccc(NC(=O)C(NC(=O)C2Cc3ccccc3CN2)C(C)C)cc1.Cl.
What is the InChIKey of N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is BRWQNTXDICUCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-14(2)20(22(27)24-17-8-10-18(28-3)11-9-17)25-21(26)19-12-15-6-4-5-7-16(15)13-23-19;/h4-11,14,19-20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26);1H.
What are the key properties of N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44667875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).