N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H35N3O2 — CID 119661467

IUPACN-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C22H35N3O2/c1-15(2)12-21(26)25-14-18-9-7-6-8-17(18)13-20(25)22(27)24(5)11-10-19(23)16(3)4/h6-9,15-16,19-20H,10-14,23H2,1-5H3
InChIKeyWWDBVAPYDRBHGB-UHFFFAOYSA-N
MW373.54 g/mol
LogP2.82
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 119661467) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID119661467
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C22H35N3O2/c1-15(2)12-21(26)25-14-18-9-7-6-8-17(18)13-20(25)22(27)24(5)11-10-19(23)16(3)4/h6-9,15-16,19-20H,10-14,23H2,1-5H3
InChIKeyWWDBVAPYDRBHGB-UHFFFAOYSA-N
XLogP2.82
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methylpentyl)-2-(furan-2-carbonyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119660086
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 81487197
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119995087

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 119661467) is N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N(C)CCC(N)C(C)C.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WWDBVAPYDRBHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-15(2)12-21(26)25-14-18-9-7-6-8-17(18)13-20(25)22(27)24(5)11-10-19(23)16(3)4/h6-9,15-16,19-20H,10-14,23H2,1-5H3.
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 119661467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).