2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide

C25H33ClN6O3 — CID 155818319

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(C#N)c4)C(=O)C3C2)CC1
InChIInChI=1S/C25H33ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-4-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-5-22(26)19(11-18)13-27/h3,5,11,20-21,23,28H,4,6-10,12,14-16H2,1-2H3
InChIKeyQIGIMSIGXHQBKS-UHFFFAOYSA-N
MW501.03 g/mol
LogP1.26
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide (PubChem CID 155818319) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide
PubChem CID155818319
Molecular FormulaC25H33ClN6O3
Molecular Weight501.03 g/mol
Exact Mass500.23
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(C#N)c4)C(=O)C3C2)CC1
InChIInChI=1S/C25H33ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-4-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-5-22(26)19(11-18)13-27/h3,5,11,20-21,23,28H,4,6-10,12,14-16H2,1-2H3
InChIKeyQIGIMSIGXHQBKS-UHFFFAOYSA-N
XLogP1.26
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide (CID 155818319) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide is CC(=O)N1CCN(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(C#N)c4)C(=O)C3C2)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide?
The InChIKey is QIGIMSIGXHQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-4-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-5-22(26)19(11-18)13-27/h3,5,11,20-21,23,28H,4,6-10,12,14-16H2,1-2H3.
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide has a molecular weight of 501.03 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 155818319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).