2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one

C25H28N4O2 — CID 165414518

IUPAC2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C25H28N4O2/c30-23-21-8-4-5-9-22(21)26-25(27-23)29-16-14-28(15-17-29)24(31)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14-17H2
InChIKeyRLEJJFBEBQWRKM-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.57
Rot. Bonds2

About 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414518) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414518
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C25H28N4O2/c30-23-21-8-4-5-9-22(21)26-25(27-23)29-16-14-28(15-17-29)24(31)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14-17H2
InChIKeyRLEJJFBEBQWRKM-UHFFFAOYSA-N
XLogP3.57
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414518) is 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is RLEJJFBEBQWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-23-21-8-4-5-9-22(21)26-25(27-23)29-16-14-28(15-17-29)24(31)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14-17H2.
What are the key properties of 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 416.53 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).