4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C24H28ClN5O3 — CID 53004690

IUPAC4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1onc2c(=O)n(CC(=O)N3CCN(C4CCCCC4)CC3)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C24H28ClN5O3/c1-16-21-22(17-7-9-18(25)10-8-17)26-30(24(32)23(21)27-33-16)15-20(31)29-13-11-28(12-14-29)19-5-3-2-4-6-19/h7-10,19H,2-6,11-15H2,1H3
InChIKeySGCRULZJBQUFBB-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.49
Rot. Bonds4

About 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 53004690) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID53004690
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1onc2c(=O)n(CC(=O)N3CCN(C4CCCCC4)CC3)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C24H28ClN5O3/c1-16-21-22(17-7-9-18(25)10-8-17)26-30(24(32)23(21)27-33-16)15-20(31)29-13-11-28(12-14-29)19-5-3-2-4-6-19/h7-10,19H,2-6,11-15H2,1H3
InChIKeySGCRULZJBQUFBB-UHFFFAOYSA-N
XLogP3.49
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 53004690) is 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1onc2c(=O)n(CC(=O)N3CCN(C4CCCCC4)CC3)nc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is SGCRULZJBQUFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-16-21-22(17-7-9-18(25)10-8-17)26-30(24(32)23(21)27-33-16)15-20(31)29-13-11-28(12-14-29)19-5-3-2-4-6-19/h7-10,19H,2-6,11-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 469.97 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 53004690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).