[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C29H29N3O2 — CID 122468499

IUPAC[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESC=C(Nc1ccc2cnccc2c1)C(CN)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N3O2/c1-19-4-11-27(20(2)14-19)29(33)34-18-22-5-7-23(8-6-22)28(16-30)21(3)32-26-10-9-25-17-31-13-12-24(25)15-26/h4-15,17,28,32H,3,16,18,30H2,1-2H3
InChIKeyXAKYJDCUMDZSMJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.88
Rot. Bonds8

About [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate

[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 122468499) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate
PubChem CID122468499
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESC=C(Nc1ccc2cnccc2c1)C(CN)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N3O2/c1-19-4-11-27(20(2)14-19)29(33)34-18-22-5-7-23(8-6-22)28(16-30)21(3)32-26-10-9-25-17-31-13-12-24(25)15-26/h4-15,17,28,32H,3,16,18,30H2,1-2H3
InChIKeyXAKYJDCUMDZSMJ-UHFFFAOYSA-N
XLogP5.88
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 122468499) is [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate is C=C(Nc1ccc2cnccc2c1)C(CN)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The InChIKey is XAKYJDCUMDZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-19-4-11-27(20(2)14-19)29(33)34-18-22-5-7-23(8-6-22)28(16-30)21(3)32-26-10-9-25-17-31-13-12-24(25)15-26/h4-15,17,28,32H,3,16,18,30H2,1-2H3.
What are the key properties of [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
[4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 451.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-3-(isoquinolin-6-ylamino)but-3-en-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 122468499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).