ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H25N3O5 — CID 40956044

IUPACethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)19-17(23-11-9-15(10-12-23)20(26)28-3)13-18(25)24(22-19)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyCOSXGZXCXOZYAY-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 40956044) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID40956044
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)19-17(23-11-9-15(10-12-23)20(26)28-3)13-18(25)24(22-19)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyCOSXGZXCXOZYAY-UHFFFAOYSA-N
XLogP2.11
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 40956044) is ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is COSXGZXCXOZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-29-21(27)19-17(23-11-9-15(10-12-23)20(26)28-3)13-18(25)24(22-19)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 40956044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).