N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide

C26H23ClN6O3 — CID 146625084

IUPACN-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(NC(=O)CO)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClN6O3/c1-2-24(36)32-7-9-33(10-8-32)26-19-12-20(27)18(13-21(19)28-15-29-26)25-17-6-4-3-5-16(17)11-22(31-25)30-23(35)14-34/h2-6,11-13,15,34H,1,7-10,14H2,(H,30,31,35)
InChIKeyZEWYAIUAKLFMMJ-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.26
Rot. Bonds5

About N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide

N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide (PubChem CID 146625084) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
PubChem CID146625084
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC NameN-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(NC(=O)CO)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClN6O3/c1-2-24(36)32-7-9-33(10-8-32)26-19-12-20(27)18(13-21(19)28-15-29-26)25-17-6-4-3-5-16(17)11-22(31-25)30-23(35)14-34/h2-6,11-13,15,34H,1,7-10,14H2,(H,30,31,35)
InChIKeyZEWYAIUAKLFMMJ-UHFFFAOYSA-N
XLogP3.26
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
N-(2-aminoethyl)-4-(6-chloro-7-phenylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
CID 146551270
1-[4-(6-methyl-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 146551697
1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145049000
4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 155267470
1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019158

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide?
The IUPAC name of N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide (CID 146625084) is N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(NC(=O)CO)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide?
The InChIKey is ZEWYAIUAKLFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-2-24(36)32-7-9-33(10-8-32)26-19-12-20(27)18(13-21(19)28-15-29-26)25-17-6-4-3-5-16(17)11-22(31-25)30-23(35)14-34/h2-6,11-13,15,34H,1,7-10,14H2,(H,30,31,35).
What are the key properties of N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide?
N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide has a molecular weight of 502.96 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide is sourced from PubChem (CID 146625084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).