(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide

C25H26N4O4 — CID 92596902

IUPAC(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4ccc(=O)[nH]n4)C3)cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-33-20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-25(24(26)32)13-2-14-29(16-25)23(31)21-11-12-22(30)28-27-21/h3-12H,2,13-16H2,1H3,(H2,26,32)(H,28,30)/t25-/m1/s1
InChIKeyKXEIOTHHPKGLAU-RUZDIDTESA-N
MW446.51 g/mol
LogP2.40
Rot. Bonds6

About (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide

(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (PubChem CID 92596902) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
PubChem CID92596902
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4ccc(=O)[nH]n4)C3)cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-33-20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-25(24(26)32)13-2-14-29(16-25)23(31)21-11-12-22(30)28-27-21/h3-12H,2,13-16H2,1H3,(H2,26,32)(H,28,30)/t25-/m1/s1
InChIKeyKXEIOTHHPKGLAU-RUZDIDTESA-N
XLogP2.40
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (CID 92596902) is (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide is COc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4ccc(=O)[nH]n4)C3)cc2)cc1.
What is the InChIKey of (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is KXEIOTHHPKGLAU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O4/c1-33-20-9-7-19(8-10-20)18-5-3-17(4-6-18)15-25(24(26)32)13-2-14-29(16-25)23(31)21-11-12-22(30)28-27-21/h3-12H,2,13-16H2,1H3,(H2,26,32)(H,28,30)/t25-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide?
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92596902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).