3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine

C23H29F3N4 — CID 178011238

IUPAC3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
SMILESC=C(c1nc(NC2CCCC2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C23H29F3N4/c1-15(23(24,25)26)22-18-8-5-9-20(27-17-10-12-30(2)13-11-17)19(18)14-21(29-22)28-16-6-3-4-7-16/h5,8-9,14,16-17,27H,1,3-4,6-7,10-13H2,2H3,(H,28,29)
InChIKeyIWDXSJXGAQZBQB-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.67
Rot. Bonds5

About 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine

3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine (PubChem CID 178011238) has the molecular formula C23H29F3N4 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
PubChem CID178011238
Molecular FormulaC23H29F3N4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
SMILESC=C(c1nc(NC2CCCC2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C23H29F3N4/c1-15(23(24,25)26)22-18-8-5-9-20(27-17-10-12-30(2)13-11-17)19(18)14-21(29-22)28-16-6-3-4-7-16/h5,8-9,14,16-17,27H,1,3-4,6-7,10-13H2,2H3,(H,28,29)
InChIKeyIWDXSJXGAQZBQB-UHFFFAOYSA-N
XLogP5.67
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178010756
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
CID 178009876
[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
CID 178010492
1-tert-butyl-N-[3-[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
CID 178010146
N-(1-methylazepan-4-yl)quinolin-5-amine
CID 65071582
N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CID 178011430
tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate
CID 178011285
N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide
CID 178011241
N-(1-methylpiperidin-4-yl)isoquinolin-5-amine
CID 43681291
N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
CID 178011545
3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
CID 178011678
1-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 174580283

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The IUPAC name of 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine (CID 178011238) is 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine.
What is the SMILES notation for 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The canonical SMILES for 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine is C=C(c1nc(NC2CCCC2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.
What is the InChIKey of 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
The InChIKey is IWDXSJXGAQZBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4/c1-15(23(24,25)26)22-18-8-5-9-20(27-17-10-12-30(2)13-11-17)19(18)14-21(29-22)28-16-6-3-4-7-16/h5,8-9,14,16-17,27H,1,3-4,6-7,10-13H2,2H3,(H,28,29).
What are the key properties of 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine?
3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine has a molecular weight of 418.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine is sourced from PubChem (CID 178011238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).