methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

C28H26N4O4 — CID 69167689

IUPACmethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1
InChIInChI=1S/C28H26N4O4/c1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20/h3-10,15,17,21H,11-14H2,1-2H3,(H,31,33)
InChIKeyJQKDNQYFSRHKGN-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.32
Rot. Bonds5

About methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 69167689) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
PubChem CID69167689
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namemethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1
InChIInChI=1S/C28H26N4O4/c1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20/h3-10,15,17,21H,11-14H2,1-2H3,(H,31,33)
InChIKeyJQKDNQYFSRHKGN-UHFFFAOYSA-N
XLogP4.32
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (CID 69167689) is methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1.
What is the InChIKey of methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is JQKDNQYFSRHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20/h3-10,15,17,21H,11-14H2,1-2H3,(H,31,33).
What are the key properties of methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 69167689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).