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

C83H110BrN17O4 — CID 159869399

IUPAC3-[[[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
SMILESCCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C#N)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C(N)=O)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H38N6O2.C28H36N6O.C27H36BrN5O/c1-6-34(21-9-7-20(8-10-21)33(4)5)25-15-19(26(29)35)14-23-22(25)11-12-30-27(23)31-16-24-17(2)13-18(3)32-28(24)36;1-6-34(22-9-7-21(8-10-22)33(4)5)26-15-20(16-29)14-24-23(26)11-12-30-27(24)31-17-25-18(2)13-19(3)32-28(25)35;1-6-33(21-9-7-20(8-10-21)32(4)5)25-15-19(28)14-23-22(25)11-12-29-26(23)30-16-24-17(2)13-18(3)31-27(24)34/h11-15,20-21H,6-10,16H2,1-5H3,(H2,29,35)(H,30,31)(H,32,36);11-15,21-22H,6-10,17H2,1-5H3,(H,30,31)(H,32,35);11-15,20-21H,6-10,16H2,1-5H3,(H,29,30)(H,31,34)
InChIKeyNSDJHJYCNHJREL-UHFFFAOYSA-N
MW1489.81 g/mol
LogP14.29
Rot. Bonds22

About 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

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 (PubChem CID 159869399) has the molecular formula C83H110BrN17O4 and a molecular weight of 1489.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[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
PubChem CID159869399
Molecular FormulaC83H110BrN17O4
Molecular Weight1489.81 g/mol
Exact Mass1487.81
IUPAC Name3-[[[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
SMILESCCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C#N)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C(N)=O)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H38N6O2.C28H36N6O.C27H36BrN5O/c1-6-34(21-9-7-20(8-10-21)33(4)5)25-15-19(26(29)35)14-23-22(25)11-12-30-27(23)31-16-24-17(2)13-18(3)32-28(24)36;1-6-34(22-9-7-21(8-10-22)33(4)5)26-15-20(16-29)14-24-23(26)11-12-30-27(24)31-17-25-18(2)13-19(3)32-28(25)35;1-6-33(21-9-7-20(8-10-21)32(4)5)25-15-19(28)14-23-22(25)11-12-29-26(23)30-16-24-17(2)13-18(3)31-27(24)34/h11-15,20-21H,6-10,16H2,1-5H3,(H2,29,35)(H,30,31)(H,32,36);11-15,21-22H,6-10,17H2,1-5H3,(H,30,31)(H,32,35);11-15,20-21H,6-10,16H2,1-5H3,(H,29,30)(H,31,34)
InChIKeyNSDJHJYCNHJREL-UHFFFAOYSA-N
XLogP14.29
TPSA259.66 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.81
LogP ≤ 514.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C#N)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.CCN(c1cc(C(N)=O)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is NSDJHJYCNHJREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2.C28H36N6O.C27H36BrN5O/c1-6-34(21-9-7-20(8-10-21)33(4)5)25-15-19(26(29)35)14-23-22(25)11-12-30-27(23)31-16-24-17(2)13-18(3)32-28(24)36;1-6-34(22-9-7-21(8-10-22)33(4)5)26-15-20(16-29)14-24-23(26)11-12-30-27(24)31-17-25-18(2)13-19(3)32-28(25)35;1-6-33(21-9-7-20(8-10-21)32(4)5)25-15-19(28)14-23-22(25)11-12-29-26(23)30-16-24-17(2)13-18(3)31-27(24)34/h11-15,20-21H,6-10,16H2,1-5H3,(H2,29,35)(H,30,31)(H,32,36);11-15,21-22H,6-10,17H2,1-5H3,(H,30,31)(H,32,35);11-15,20-21H,6-10,16H2,1-5H3,(H,29,30)(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 1489.81 g/mol, XLogP of 14.29, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159869399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).