N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane

C28H38BrN5O2 — CID 142345459

IUPACN-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
SMILESCC.CCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(NC=O)CC1
InChIInChI=1S/C26H32BrN5O2.C2H6/c1-4-32(20-7-5-19(6-8-20)30-15-33)24-13-18(27)12-22-21(24)9-10-28-25(22)29-14-23-16(2)11-17(3)31-26(23)34;1-2/h9-13,15,19-20H,4-8,14H2,1-3H3,(H,28,29)(H,30,33)(H,31,34);1-2H3
InChIKeyUYQISDHFSSSRPD-UHFFFAOYSA-N
MW556.55 g/mol
LogP5.82
Rot. Bonds8

About N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane

N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane (PubChem CID 142345459) has the molecular formula C28H38BrN5O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane.

Molecular Properties

Compound NameN-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
PubChem CID142345459
Molecular FormulaC28H38BrN5O2
Molecular Weight556.55 g/mol
Exact Mass555.22
IUPAC NameN-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
SMILESCC.CCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(NC=O)CC1
InChIInChI=1S/C26H32BrN5O2.C2H6/c1-4-32(20-7-5-19(6-8-20)30-15-33)24-13-18(27)12-22-21(24)9-10-28-25(22)29-14-23-16(2)11-17(3)31-26(23)34;1-2/h9-13,15,19-20H,4-8,14H2,1-3H3,(H,28,29)(H,30,33)(H,31,34);1-2H3
InChIKeyUYQISDHFSSSRPD-UHFFFAOYSA-N
XLogP5.82
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane?
The IUPAC name of N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane (CID 142345459) is N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane.
What is the SMILES notation for N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane?
The canonical SMILES for N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane is CC.CCN(c1cc(Br)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(NC=O)CC1.
What is the InChIKey of N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane?
The InChIKey is UYQISDHFSSSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O2.C2H6/c1-4-32(20-7-5-19(6-8-20)30-15-33)24-13-18(27)12-22-21(24)9-10-28-25(22)29-14-23-16(2)11-17(3)31-26(23)34;1-2/h9-13,15,19-20H,4-8,14H2,1-3H3,(H,28,29)(H,30,33)(H,31,34);1-2H3.
What are the key properties of N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane?
N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane has a molecular weight of 556.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane is sourced from PubChem (CID 142345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).