N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine

C28H30N4O — CID 11339607

IUPACN-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccncc3N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-24-7-5-4-6-22(24)25(18-30-27)23-12-13-29-19-26(23)32-14-16-33-17-15-32/h4-13,18-19H,14-17H2,1-3H3,(H,30,31)
InChIKeyCKINGPKAHUIDFZ-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.17
Rot. Bonds4

About N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine

N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine (PubChem CID 11339607) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
PubChem CID11339607
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccncc3N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-24-7-5-4-6-22(24)25(18-30-27)23-12-13-29-19-26(23)32-14-16-33-17-15-32/h4-13,18-19H,14-17H2,1-3H3,(H,30,31)
InChIKeyCKINGPKAHUIDFZ-UHFFFAOYSA-N
XLogP6.17
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
CID 11374021
N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine
CID 69475049
N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
CID 69473701
N-(4-tert-butylphenyl)-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 112944290
[2-(4-tert-butylanilino)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252130
N-(3-fluoro-4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 138038403
1-(2-morpholin-4-ylphenyl)-1-pyridin-3-ylethanol
CID 175567529
N-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 993401
5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437
4-(1-methylindol-3-yl)morpholine
CID 12530824
N-(4-methylphenyl)-4-morpholin-4-ylquinazolin-2-amine;hydrochloride
CID 2910267
4-(3-fluoro-4-pyridinyl)morpholine
CID 91005494

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine (CID 11339607) is N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine is CC(C)(C)c1ccc(Nc2ncc(-c3ccncc3N3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine?
The InChIKey is CKINGPKAHUIDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-24-7-5-4-6-22(24)25(18-30-27)23-12-13-29-19-26(23)32-14-16-33-17-15-32/h4-13,18-19H,14-17H2,1-3H3,(H,30,31).
What are the key properties of N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine?
N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine has a molecular weight of 438.58 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine is sourced from PubChem (CID 11339607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).