6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C50H55Cl2F3N4O6 — CID 87259736

IUPAC6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(OC(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCC(N)C1(c2ccccc2OC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H26ClF3N2O3.C25H29ClN2O3/c1-2-22(30)24(16-3-5-18(6-4-16)34-25(27,28)29)10-7-17(8-11-24)33-21-13-15-9-12-31-23(32)19(15)14-20(21)26;1-3-23(27)25(19-6-4-5-7-21(19)30-2)11-8-17(9-12-25)31-22-14-16-10-13-28-24(29)18(16)15-20(22)26/h3-6,9,12-14,17,22H,2,7-8,10-11,30H2,1H3,(H,31,32);4-7,10,13-15,17,23H,3,8-9,11-12,27H2,1-2H3,(H,28,29)
InChIKeyOVRJNAZLICQNLW-UHFFFAOYSA-N
MW935.91 g/mol
LogP11.26
Rot. Bonds12

About 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 87259736) has the molecular formula C50H55Cl2F3N4O6 and a molecular weight of 935.91 g/mol. Its IUPAC name is 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID87259736
Molecular FormulaC50H55Cl2F3N4O6
Molecular Weight935.91 g/mol
Exact Mass934.35
IUPAC Name6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(OC(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCC(N)C1(c2ccccc2OC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H26ClF3N2O3.C25H29ClN2O3/c1-2-22(30)24(16-3-5-18(6-4-16)34-25(27,28)29)10-7-17(8-11-24)33-21-13-15-9-12-31-23(32)19(15)14-20(21)26;1-3-23(27)25(19-6-4-5-7-21(19)30-2)11-8-17(9-12-25)31-22-14-16-10-13-28-24(29)18(16)15-20(22)26/h3-6,9,12-14,17,22H,2,7-8,10-11,30H2,1H3,(H,31,32);4-7,10,13-15,17,23H,3,8-9,11-12,27H2,1-2H3,(H,28,29)
InChIKeyOVRJNAZLICQNLW-UHFFFAOYSA-N
XLogP11.26
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.91
LogP ≤ 511.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 25151199
6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 25151959
6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 25151962
6-[4-amino-4-(2,6-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 25151963
6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 25152163
6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44537951
6-[4-[(S)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552965
6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552966
6-[4-(1-aminopropyl)-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552968
6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44553152
6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44553153
6-[4-(1-aminopropyl)-4-(3,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44553154

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 87259736) is 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CCC(N)C1(c2ccc(OC(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCC(N)C1(c2ccccc2OC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is OVRJNAZLICQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O3.C25H29ClN2O3/c1-2-22(30)24(16-3-5-18(6-4-16)34-25(27,28)29)10-7-17(8-11-24)33-21-13-15-9-12-31-23(32)19(15)14-20(21)26;1-3-23(27)25(19-6-4-5-7-21(19)30-2)11-8-17(9-12-25)31-22-14-16-10-13-28-24(29)18(16)15-20(22)26/h3-6,9,12-14,17,22H,2,7-8,10-11,30H2,1H3,(H,31,32);4-7,10,13-15,17,23H,3,8-9,11-12,27H2,1-2H3,(H,28,29).
What are the key properties of 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 935.91 g/mol, XLogP of 11.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminopropyl)-4-(2-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-(1-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 87259736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).