3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine

C30H38N6O — CID 167018053

IUPAC3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine
SMILESCc1cccc(CNc2nc(N3CCN(CCN(C)C)CC3)cc3ccc(-c4c(C)noc4C)cc23)c1
InChIInChI=1S/C30H38N6O/c1-21-7-6-8-24(17-21)20-31-30-27-18-26(29-22(2)33-37-23(29)3)10-9-25(27)19-28(32-30)36-15-13-35(14-16-36)12-11-34(4)5/h6-10,17-19H,11-16,20H2,1-5H3,(H,31,32)
InChIKeyWZGYWHQHSRLRCW-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.11
Rot. Bonds8

About 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine

3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine (PubChem CID 167018053) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine
PubChem CID167018053
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine
SMILESCc1cccc(CNc2nc(N3CCN(CCN(C)C)CC3)cc3ccc(-c4c(C)noc4C)cc23)c1
InChIInChI=1S/C30H38N6O/c1-21-7-6-8-24(17-21)20-31-30-27-18-26(29-22(2)33-37-23(29)3)10-9-25(27)19-28(32-30)36-15-13-35(14-16-36)12-11-34(4)5/h6-10,17-19H,11-16,20H2,1-5H3,(H,31,32)
InChIKeyWZGYWHQHSRLRCW-UHFFFAOYSA-N
XLogP5.11
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165926
2-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperazin-1-yl]ethanol
CID 129165794
N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165980
N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165698
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenylpyrrolidin-1-yl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 129165841
N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine
CID 129166146
1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 162102553
2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol
CID 129165868
1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 159969569
7-(3,5-dimethyl-1,2-oxazol-4-yl)naphthalen-1-ol
CID 155969514
N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-amine;hydrochloride
CID 175848367
N-[(5-chloro-3-pyridinyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-thiomorpholin-4-ylquinazolin-4-amine
CID 129166127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine?
The IUPAC name of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine (CID 167018053) is 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine is Cc1cccc(CNc2nc(N3CCN(CCN(C)C)CC3)cc3ccc(-c4c(C)noc4C)cc23)c1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine?
The InChIKey is WZGYWHQHSRLRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-21-7-6-8-24(17-21)20-31-30-27-18-26(29-22(2)33-37-23(29)3)10-9-25(27)19-28(32-30)36-15-13-35(14-16-36)12-11-34(4)5/h6-10,17-19H,11-16,20H2,1-5H3,(H,31,32).
What are the key properties of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine?
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine has a molecular weight of 498.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methylphenyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 167018053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).