7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one

C23H33ClN2O2 — CID 163459251

IUPAC7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(NCC(C)C)C1(C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H33ClN2O2/c1-5-21(26-14-15(2)3)23(4)9-6-17(7-10-23)28-20-12-16-8-11-25-22(27)18(16)13-19(20)24/h8,11-13,15,17,21,26H,5-7,9-10,14H2,1-4H3,(H,25,27)
InChIKeyBNEHRDKQTUQGHG-UHFFFAOYSA-N
MW404.98 g/mol
LogP5.53
Rot. Bonds7

About 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one

7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 163459251) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID163459251
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(NCC(C)C)C1(C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H33ClN2O2/c1-5-21(26-14-15(2)3)23(4)9-6-17(7-10-23)28-20-12-16-8-11-25-22(27)18(16)13-19(20)24/h8,11-13,15,17,21,26H,5-7,9-10,14H2,1-4H3,(H,25,27)
InChIKeyBNEHRDKQTUQGHG-UHFFFAOYSA-N
XLogP5.53
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 67072683
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784
6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 58380937
6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67075398
7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 58468127
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
CID 143916927
6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one
CID 59226020
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 24999315

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one (CID 163459251) is 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one is CCC(NCC(C)C)C1(C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is BNEHRDKQTUQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-5-21(26-14-15(2)3)23(4)9-6-17(7-10-23)28-20-12-16-8-11-25-22(27)18(16)13-19(20)24/h8,11-13,15,17,21,26H,5-7,9-10,14H2,1-4H3,(H,25,27).
What are the key properties of 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 404.98 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 163459251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).