ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

C29H29N3O3 — CID 27646527

IUPACethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-3-35-29(34)28-25(20-27(33)32(31-28)26-17-11-10-12-21(26)2)30-19-18-24(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,20,24,30H,3,18-19H2,1-2H3
InChIKeyPFFOVJJGDDPLAT-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.35
Rot. Bonds9

About ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 27646527) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID27646527
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Nameethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-3-35-29(34)28-25(20-27(33)32(31-28)26-17-11-10-12-21(26)2)30-19-18-24(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,20,24,30H,3,18-19H2,1-2H3
InChIKeyPFFOVJJGDDPLAT-UHFFFAOYSA-N
XLogP5.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 27646527) is ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is PFFOVJJGDDPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-3-35-29(34)28-25(20-27(33)32(31-28)26-17-11-10-12-21(26)2)30-19-18-24(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,20,24,30H,3,18-19H2,1-2H3.
What are the key properties of ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-diphenylpropylamino)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27646527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).