[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate

C28H27N3O3 — CID 70833120

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-18-11-19(2)13-24(12-18)28(33)34-17-20-3-5-21(6-4-20)26(15-29)27(32)31-25-8-7-23-16-30-10-9-22(23)14-25/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)
InChIKeyMEWKSPMJBAVCEX-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.89
Rot. Bonds7

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate (PubChem CID 70833120) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
PubChem CID70833120
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-18-11-19(2)13-24(12-18)28(33)34-17-20-3-5-21(6-4-20)26(15-29)27(32)31-25-8-7-23-16-30-10-9-22(23)14-25/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)
InChIKeyMEWKSPMJBAVCEX-UHFFFAOYSA-N
XLogP4.89
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate (CID 70833120) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate?
The InChIKey is MEWKSPMJBAVCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-11-19(2)13-24(12-18)28(33)34-17-20-3-5-21(6-4-20)26(15-29)27(32)31-25-8-7-23-16-30-10-9-22(23)14-25/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate has a molecular weight of 453.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 70833120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).