3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide

C23H32ClN5O3 — CID 162370422

IUPAC3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)c(Cl)c1
InChIInChI=1S/C23H32ClN5O3/c1-25-22(31)15-6-7-19(17(24)14-15)28-10-12-29(13-11-28)21(30)9-8-20-26-18-5-3-2-4-16(18)23(32)27-20/h6-7,14,16,18,20,26H,2-5,8-13H2,1H3,(H,25,31)(H,27,32)
InChIKeyKLZAHDCTMUULJE-UHFFFAOYSA-N
MW461.99 g/mol
LogP1.73
Rot. Bonds5

About 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide

3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide (PubChem CID 162370422) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide
PubChem CID162370422
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC Name3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)c(Cl)c1
InChIInChI=1S/C23H32ClN5O3/c1-25-22(31)15-6-7-19(17(24)14-15)28-10-12-29(13-11-28)21(30)9-8-20-26-18-5-3-2-4-16(18)23(32)27-20/h6-7,14,16,18,20,26H,2-5,8-13H2,1H3,(H,25,31)(H,27,32)
InChIKeyKLZAHDCTMUULJE-UHFFFAOYSA-N
XLogP1.73
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide (CID 162370422) is 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide?
The InChIKey is KLZAHDCTMUULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3/c1-25-22(31)15-6-7-19(17(24)14-15)28-10-12-29(13-11-28)21(30)9-8-20-26-18-5-3-2-4-16(18)23(32)27-20/h6-7,14,16,18,20,26H,2-5,8-13H2,1H3,(H,25,31)(H,27,32).
What are the key properties of 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide?
3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162370422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).