N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide

C17H23N3O — CID 62172724

IUPACN-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide
SMILESCCCNc1nc(C(=O)NCC(C)C)cc2ccccc12
InChIInChI=1S/C17H23N3O/c1-4-9-18-16-14-8-6-5-7-13(14)10-15(20-16)17(21)19-11-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYBRXURRUYVRXGZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds6

About N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide

N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide (PubChem CID 62172724) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide
PubChem CID62172724
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide
SMILESCCCNc1nc(C(=O)NCC(C)C)cc2ccccc12
InChIInChI=1S/C17H23N3O/c1-4-9-18-16-14-8-6-5-7-13(14)10-15(20-16)17(21)19-11-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYBRXURRUYVRXGZ-UHFFFAOYSA-N
XLogP3.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(propylamino)isoquinoline-3-carboxamide
CID 55042554
N,N-dimethyl-1-(propylamino)isoquinoline-3-carboxamide
CID 62171251
1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62171984
1-(propylamino)isoquinoline-3-carboxamide
CID 62167037
N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 115408648
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 115408617
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide
CID 63964008
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
N-(cyclopropylmethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 62173096
1-(ethylamino)-N-(2-hydroxypropyl)-N-methylisoquinoline-3-carboxamide
CID 62337215
N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 103464570

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide (CID 62172724) is N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide is CCCNc1nc(C(=O)NCC(C)C)cc2ccccc12.
What is the InChIKey of N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide?
The InChIKey is YBRXURRUYVRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-9-18-16-14-8-6-5-7-13(14)10-15(20-16)17(21)19-11-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide?
N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 62172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).