2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

C30H26ClN7O4 — CID 137478473

IUPAC2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(On5nnc6ccccc65)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H26ClN7O4/c1-17-6-5-7-19(12-17)25(16-39)33-28(40)18(2)37-15-21-11-10-20(13-22(21)29(37)41)27-23(31)14-32-30(34-27)42-38-26-9-4-3-8-24(26)35-36-38/h3-14,18,25,39H,15-16H2,1-2H3,(H,33,40)/t18?,25-/m1/s1
InChIKeyPYHWOIUMOPFCGF-IXXGTQFESA-N
MW584.04 g/mol
LogP3.89
Rot. Bonds8

About 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 137478473) has the molecular formula C30H26ClN7O4 and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
PubChem CID137478473
Molecular FormulaC30H26ClN7O4
Molecular Weight584.04 g/mol
Exact Mass583.17
IUPAC Name2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(On5nnc6ccccc65)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H26ClN7O4/c1-17-6-5-7-19(12-17)25(16-39)33-28(40)18(2)37-15-21-11-10-20(13-22(21)29(37)41)27-23(31)14-32-30(34-27)42-38-26-9-4-3-8-24(26)35-36-38/h3-14,18,25,39H,15-16H2,1-2H3,(H,33,40)/t18?,25-/m1/s1
InChIKeyPYHWOIUMOPFCGF-IXXGTQFESA-N
XLogP3.89
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.04
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The IUPAC name of 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (CID 137478473) is 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The canonical SMILES for 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(On5nnc6ccccc65)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The InChIKey is PYHWOIUMOPFCGF-IXXGTQFESA-N. The full InChI is InChI=1S/C30H26ClN7O4/c1-17-6-5-7-19(12-17)25(16-39)33-28(40)18(2)37-15-21-11-10-20(13-22(21)29(37)41)27-23(31)14-32-30(34-27)42-38-26-9-4-3-8-24(26)35-36-38/h3-14,18,25,39H,15-16H2,1-2H3,(H,33,40)/t18?,25-/m1/s1.
What are the key properties of 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 584.04 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 137478473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).