6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine

C42H47Cl2FN8 — CID 157402788

IUPAC6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine
SMILESNC1CCC(N)CC1.Nc1ncc(-c2ccccc2)c2cc(F)cc(Cl)c12.Nc1ncc(-c2ccccc2)c2cc(NC3CCC(N)CC3)cc(Cl)c12
InChIInChI=1S/C21H23ClN4.C15H10ClFN2.C6H14N2/c22-19-11-16(26-15-8-6-14(23)7-9-15)10-17-18(12-25-21(24)20(17)19)13-4-2-1-3-5-13;16-13-7-10(17)6-11-12(8-19-15(18)14(11)13)9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-5,10-12,14-15,26H,6-9,23H2,(H2,24,25);1-8H,(H2,18,19);5-6H,1-4,7-8H2
InChIKeyBNJDJCJBBYZKOO-UHFFFAOYSA-N
MW753.80 g/mol
LogP9.31
Rot. Bonds4

About 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine

6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine (PubChem CID 157402788) has the molecular formula C42H47Cl2FN8 and a molecular weight of 753.80 g/mol. Its IUPAC name is 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine.

Molecular Properties

Compound Name6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine
PubChem CID157402788
Molecular FormulaC42H47Cl2FN8
Molecular Weight753.80 g/mol
Exact Mass752.33
IUPAC Name6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine
SMILESNC1CCC(N)CC1.Nc1ncc(-c2ccccc2)c2cc(F)cc(Cl)c12.Nc1ncc(-c2ccccc2)c2cc(NC3CCC(N)CC3)cc(Cl)c12
InChIInChI=1S/C21H23ClN4.C15H10ClFN2.C6H14N2/c22-19-11-16(26-15-8-6-14(23)7-9-15)10-17-18(12-25-21(24)20(17)19)13-4-2-1-3-5-13;16-13-7-10(17)6-11-12(8-19-15(18)14(11)13)9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-5,10-12,14-15,26H,6-9,23H2,(H2,24,25);1-8H,(H2,18,19);5-6H,1-4,7-8H2
InChIKeyBNJDJCJBBYZKOO-UHFFFAOYSA-N
XLogP9.31
TPSA167.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 59.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine with MolForge

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Related Compounds

7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
CID 90664804
N7-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine
CID 16680701
US20240059691, Example 2184
CID 163390559
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methylpyridin-3-yl)ethyl]isoquinolin-1-amine
CID 10160544
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
CID 10224420
1-[6-(Benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea
CID 67448398
4-[(3-Chloroanilino)methyl]-8-fluoroisoquinolin-1-amine
CID 71068724
7-(2-chloro-6-fluorophenyl)-5-N-(1-methylpiperidin-4-yl)isoquinoline-3,5-diamine
CID 156316722
7-(2-chloro-6-fluorophenyl)-5-N-piperidin-4-ylisoquinoline-3,5-diamine
CID 156342207
4-Tert-butyl-5-chloroisoquinoline;1-tert-butyl-2-cyclopropylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-4,5-dimethyl-3-propan-2-ylaniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165086105
4-Tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165092782
1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine
CID 170144486

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine?
The IUPAC name of 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine (CID 157402788) is 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine.
What is the SMILES notation for 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine?
The canonical SMILES for 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine is NC1CCC(N)CC1.Nc1ncc(-c2ccccc2)c2cc(F)cc(Cl)c12.Nc1ncc(-c2ccccc2)c2cc(NC3CCC(N)CC3)cc(Cl)c12.
What is the InChIKey of 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine?
The InChIKey is BNJDJCJBBYZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4.C15H10ClFN2.C6H14N2/c22-19-11-16(26-15-8-6-14(23)7-9-15)10-17-18(12-25-21(24)20(17)19)13-4-2-1-3-5-13;16-13-7-10(17)6-11-12(8-19-15(18)14(11)13)9-4-2-1-3-5-9;7-5-1-2-6(8)4-3-5/h1-5,10-12,14-15,26H,6-9,23H2,(H2,24,25);1-8H,(H2,18,19);5-6H,1-4,7-8H2.
What are the key properties of 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine?
6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine has a molecular weight of 753.80 g/mol, XLogP of 9.31, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-aminocyclohexyl)-8-chloro-4-phenylisoquinoline-1,6-diamine;8-chloro-6-fluoro-4-phenylisoquinolin-1-amine;cyclohexane-1,4-diamine is sourced from PubChem (CID 157402788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).