2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid

C26H29N3O3 — CID 134303938

IUPAC2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C26H29N3O3/c27-15-23(25(30)29-22-11-10-21-16-28-13-12-20(21)14-22)17-6-8-19(9-7-17)24(26(31)32)18-4-2-1-3-5-18/h6-14,16,18,23-24H,1-5,15,27H2,(H,29,30)(H,31,32)
InChIKeyKAZPDFQLEZHVCQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.66
Rot. Bonds7

About 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid

2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid (PubChem CID 134303938) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid
PubChem CID134303938
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(C(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C26H29N3O3/c27-15-23(25(30)29-22-11-10-21-16-28-13-12-20(21)14-22)17-6-8-19(9-7-17)24(26(31)32)18-4-2-1-3-5-18/h6-14,16,18,23-24H,1-5,15,27H2,(H,29,30)(H,31,32)
InChIKeyKAZPDFQLEZHVCQ-UHFFFAOYSA-N
XLogP4.66
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid?
The IUPAC name of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid (CID 134303938) is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(C(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid?
The InChIKey is KAZPDFQLEZHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c27-15-23(25(30)29-22-11-10-21-16-28-13-12-20(21)14-22)17-6-8-19(9-7-17)24(26(31)32)18-4-2-1-3-5-18/h6-14,16,18,23-24H,1-5,15,27H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid?
2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid has a molecular weight of 431.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid is sourced from PubChem (CID 134303938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).