N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide

C21H25N3O — CID 146521915

IUPACN-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccc2cnccc2c1)C1=CCCC=C1
InChIInChI=1S/C21H25N3O/c1-24(2)13-11-20(16-6-4-3-5-7-16)23-21(25)18-8-9-19-15-22-12-10-17(19)14-18/h4,6-10,12,14-15,20H,3,5,11,13H2,1-2H3,(H,23,25)
InChIKeyGVMZDRFJTGSXNR-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.56
Rot. Bonds6

About N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide

N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide (PubChem CID 146521915) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide
PubChem CID146521915
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccc2cnccc2c1)C1=CCCC=C1
InChIInChI=1S/C21H25N3O/c1-24(2)13-11-20(16-6-4-3-5-7-16)23-21(25)18-8-9-19-15-22-12-10-17(19)14-18/h4,6-10,12,14-15,20H,3,5,11,13H2,1-2H3,(H,23,25)
InChIKeyGVMZDRFJTGSXNR-UHFFFAOYSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
CID 158602535
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 110278637
N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097
4-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45481577
N-hexylisoquinoline-6-carboxamide
CID 110485174
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide
CID 10137222
N-cycloheptylisoquinoline-6-carboxamide
CID 110485190
N-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinoline-6-carboxamide
CID 110485085

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide (CID 146521915) is N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide is CN(C)CCC(NC(=O)c1ccc2cnccc2c1)C1=CCCC=C1.
What is the InChIKey of N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide?
The InChIKey is GVMZDRFJTGSXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-24(2)13-11-20(16-6-4-3-5-7-16)23-21(25)18-8-9-19-15-22-12-10-17(19)14-18/h4,6-10,12,14-15,20H,3,5,11,13H2,1-2H3,(H,23,25).
What are the key properties of N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide?
N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 146521915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).