2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C26H35Cl2N5O3 — CID 155818326

IUPAC2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1CNC2CCC(N3CCN(C(=O)C4CCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H35Cl2N5O3/c27-21-6-4-17(12-22(21)28)14-29-24(34)15-33-16-30-23-7-5-19(13-20(23)26(33)36)31-8-10-32(11-9-31)25(35)18-2-1-3-18/h4,6,12,18-20,23,30H,1-3,5,7-11,13-16H2,(H,29,34)
InChIKeyVMXZHAUPSMDKQK-UHFFFAOYSA-N
MW536.50 g/mol
LogP2.48
Rot. Bonds6

About 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 155818326) has the molecular formula C26H35Cl2N5O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID155818326
Molecular FormulaC26H35Cl2N5O3
Molecular Weight536.50 g/mol
Exact Mass535.21
IUPAC Name2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1CNC2CCC(N3CCN(C(=O)C4CCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H35Cl2N5O3/c27-21-6-4-17(12-22(21)28)14-29-24(34)15-33-16-30-23-7-5-19(13-20(23)26(33)36)31-8-10-32(11-9-31)25(35)18-2-1-3-18/h4,6,12,18-20,23,30H,1-3,5,7-11,13-16H2,(H,29,34)
InChIKeyVMXZHAUPSMDKQK-UHFFFAOYSA-N
XLogP2.48
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 155818326) is 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is O=C(CN1CNC2CCC(N3CCN(C(=O)C4CCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is VMXZHAUPSMDKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O3/c27-21-6-4-17(12-22(21)28)14-29-24(34)15-33-16-30-23-7-5-19(13-20(23)26(33)36)31-8-10-32(11-9-31)25(35)18-2-1-3-18/h4,6,12,18-20,23,30H,1-3,5,7-11,13-16H2,(H,29,34).
What are the key properties of 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 536.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 155818326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).