2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide

C23H31N7O3 — CID 155818278

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)nc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H31N7O3/c1-16(31)28-6-8-29(9-7-28)19-4-5-21-20(10-19)23(33)30(15-27-21)14-22(32)26-13-17-2-3-18(11-24)25-12-17/h2-3,12,19-21,27H,4-10,13-15H2,1H3,(H,26,32)
InChIKeyRFTLALUODJYZKC-UHFFFAOYSA-N
MW453.55 g/mol
LogP-0.34
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide (PubChem CID 155818278) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 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-[(6-cyano-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide
PubChem CID155818278
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)nc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H31N7O3/c1-16(31)28-6-8-29(9-7-28)19-4-5-21-20(10-19)23(33)30(15-27-21)14-22(32)26-13-17-2-3-18(11-24)25-12-17/h2-3,12,19-21,27H,4-10,13-15H2,1H3,(H,26,32)
InChIKeyRFTLALUODJYZKC-UHFFFAOYSA-N
XLogP-0.34
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide 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-[(6-cyano-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide (CID 155818278) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide.
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-[(6-cyano-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide is CC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)nc4)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-[(6-cyano-3-pyridinyl)methyl]acetamide?
The InChIKey is RFTLALUODJYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-16(31)28-6-8-29(9-7-28)19-4-5-21-20(10-19)23(33)30(15-27-21)14-22(32)26-13-17-2-3-18(11-24)25-12-17/h2-3,12,19-21,27H,4-10,13-15H2,1H3,(H,26,32).
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-[(6-cyano-3-pyridinyl)methyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(6-cyano-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 155818278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).