N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H26N2O — CID 78833930

IUPACN-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-13(2)8-9-14(3)18-17(20)19-11-10-15-6-4-5-7-16(15)12-19/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)
InChIKeyPGDQPJBWPXMKEG-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.58
Rot. Bonds4

About N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 78833930) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID78833930
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-13(2)8-9-14(3)18-17(20)19-11-10-15-6-4-5-7-16(15)12-19/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)
InChIKeyPGDQPJBWPXMKEG-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
N-[(2S)-1-(furan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35684027
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108871103
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 109149020
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 145293984
N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108878778

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 78833930) is N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)CCC(C)NC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PGDQPJBWPXMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)8-9-14(3)18-17(20)19-11-10-15-6-4-5-7-16(15)12-19/h4-7,13-14H,8-12H2,1-3H3,(H,18,20).
What are the key properties of N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 274.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 78833930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).