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

C36H46N8O3 — CID 134516967

IUPAC3-[[[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
SMILESCCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C36H46N8O3/c1-5-44(28-6-9-36(10-7-28)46-16-17-47-36)32-20-26(27-21-39-35(40-22-27)43-14-12-42(4)13-15-43)19-30-29(32)8-11-37-33(30)38-23-31-24(2)18-25(3)41-34(31)45/h8,11,18-22,28H,5-7,9-10,12-17,23H2,1-4H3,(H,37,38)(H,41,45)
InChIKeySLXJCNMTUMLDLS-UHFFFAOYSA-N
MW638.82 g/mol
LogP4.87
Rot. Bonds8

About 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

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 (PubChem CID 134516967) has the molecular formula C36H46N8O3 and a molecular weight of 638.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[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
PubChem CID134516967
Molecular FormulaC36H46N8O3
Molecular Weight638.82 g/mol
Exact Mass638.37
IUPAC Name3-[[[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
SMILESCCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C36H46N8O3/c1-5-44(28-6-9-36(10-7-28)46-16-17-47-36)32-20-26(27-21-39-35(40-22-27)43-14-12-42(4)13-15-43)19-30-29(32)8-11-37-33(30)38-23-31-24(2)18-25(3)41-34(31)45/h8,11,18-22,28H,5-7,9-10,12-17,23H2,1-4H3,(H,37,38)(H,41,45)
InChIKeySLXJCNMTUMLDLS-UHFFFAOYSA-N
XLogP4.87
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.82
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[[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-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134517180
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
3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345587
3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345568
N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
CID 142345459
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424511
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 155153110
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC2(CC1)OCCO2.
What is the InChIKey of 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?
The InChIKey is SLXJCNMTUMLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O3/c1-5-44(28-6-9-36(10-7-28)46-16-17-47-36)32-20-26(27-21-39-35(40-22-27)43-14-12-42(4)13-15-43)19-30-29(32)8-11-37-33(30)38-23-31-24(2)18-25(3)41-34(31)45/h8,11,18-22,28H,5-7,9-10,12-17,23H2,1-4H3,(H,37,38)(H,41,45).
What are the key properties of 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?
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 has a molecular weight of 638.82 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134516967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).