3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one

C31H41N5O5 — CID 11577712

IUPAC3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)N4CCN(CCN5CCOCC5)CC4)cc3)C(=O)C(C)(C)C2)cc1OC
InChIInChI=1S/C31H41N5O5/c1-31(2)22-26(24-7-10-27(39-3)28(21-24)40-4)32-36(30(31)38)25-8-5-23(6-9-25)29(37)35-15-13-33(14-16-35)11-12-34-17-19-41-20-18-34/h5-10,21H,11-20,22H2,1-4H3
InChIKeyDITYSHGMEABAJM-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.96
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one

3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one (PubChem CID 11577712) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one
PubChem CID11577712
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)N4CCN(CCN5CCOCC5)CC4)cc3)C(=O)C(C)(C)C2)cc1OC
InChIInChI=1S/C31H41N5O5/c1-31(2)22-26(24-7-10-27(39-3)28(21-24)40-4)32-36(30(31)38)25-8-5-23(6-9-25)29(37)35-15-13-33(14-16-35)11-12-34-17-19-41-20-18-34/h5-10,21H,11-20,22H2,1-4H3
InChIKeyDITYSHGMEABAJM-UHFFFAOYSA-N
XLogP2.96
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one (CID 11577712) is 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one is COc1ccc(C2=NN(c3ccc(C(=O)N4CCN(CCN5CCOCC5)CC4)cc3)C(=O)C(C)(C)C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one?
The InChIKey is DITYSHGMEABAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-31(2)22-26(24-7-10-27(39-3)28(21-24)40-4)32-36(30(31)38)25-8-5-23(6-9-25)29(37)35-15-13-33(14-16-35)11-12-34-17-19-41-20-18-34/h5-10,21H,11-20,22H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one?
3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one has a molecular weight of 563.70 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]phenyl]-4H-pyridazin-6-one is sourced from PubChem (CID 11577712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).