3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane

C26H36ClN5O — CID 142345587

IUPAC3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
SMILESCC.CCN(c1cc(Cl)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCNCC1
InChIInChI=1S/C24H30ClN5O.C2H6/c1-4-30(18-5-8-26-9-6-18)22-13-17(25)12-20-19(22)7-10-27-23(20)28-14-21-15(2)11-16(3)29-24(21)31;1-2/h7,10-13,18,26H,4-6,8-9,14H2,1-3H3,(H,27,28)(H,29,31);1-2H3
InChIKeyFGUGYGWJZVBPJT-UHFFFAOYSA-N
MW470.06 g/mol
LogP5.41
Rot. Bonds6

About 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane

3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane (PubChem CID 142345587) has the molecular formula C26H36ClN5O and a molecular weight of 470.06 g/mol. Its IUPAC name is 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
PubChem CID142345587
Molecular FormulaC26H36ClN5O
Molecular Weight470.06 g/mol
Exact Mass469.26
IUPAC Name3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
SMILESCC.CCN(c1cc(Cl)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCNCC1
InChIInChI=1S/C24H30ClN5O.C2H6/c1-4-30(18-5-8-26-9-6-18)22-13-17(25)12-20-19(22)7-10-27-23(20)28-14-21-15(2)11-16(3)29-24(21)31;1-2/h7,10-13,18,26H,4-6,8-9,14H2,1-3H3,(H,27,28)(H,29,31);1-2H3
InChIKeyFGUGYGWJZVBPJT-UHFFFAOYSA-N
XLogP5.41
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345568
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134517180
N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
CID 142345459
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516959
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623766
3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinoline-7-carbonitrile;5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinoline-7-carboxamide
CID 159869399
3-[[[5-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516967
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
CID 90150990
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 142345526
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 155147305

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane?
The IUPAC name of 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane (CID 142345587) is 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane.
What is the SMILES notation for 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane?
The canonical SMILES for 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane is CC.CCN(c1cc(Cl)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCNCC1.
What is the InChIKey of 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane?
The InChIKey is FGUGYGWJZVBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O.C2H6/c1-4-30(18-5-8-26-9-6-18)22-13-17(25)12-20-19(22)7-10-27-23(20)28-14-21-15(2)11-16(3)29-24(21)31;1-2/h7,10-13,18,26H,4-6,8-9,14H2,1-3H3,(H,27,28)(H,29,31);1-2H3.
What are the key properties of 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane?
3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane has a molecular weight of 470.06 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane is sourced from PubChem (CID 142345587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).