[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

C54H46N8O7 — CID 87719934

IUPAC[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)OC(=O)c2cncc(C(=O)Nc3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C)c2)nc1
InChIInChI=1S/C54H46N8O7/c1-33-3-9-41(51(65)61-21-17-39(18-22-61)37-11-5-35(28-55)6-12-37)26-47(33)59-49(63)43-15-16-46(58-32-43)54(68)69-53(67)45-25-44(30-57-31-45)50(64)60-48-27-42(10-4-34(48)2)52(66)62-23-19-40(20-24-62)38-13-7-36(29-56)8-14-38/h3-16,25-27,30-32,39-40H,17-24H2,1-2H3,(H,59,63)(H,60,64)
InChIKeyUVVFJHSLRMJBTK-UHFFFAOYSA-N
MW919.01 g/mol
LogP8.38
Rot. Bonds10

About [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 87719934) has the molecular formula C54H46N8O7 and a molecular weight of 919.01 g/mol. Its IUPAC name is [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
PubChem CID87719934
Molecular FormulaC54H46N8O7
Molecular Weight919.01 g/mol
Exact Mass918.35
IUPAC Name[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)OC(=O)c2cncc(C(=O)Nc3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C)c2)nc1
InChIInChI=1S/C54H46N8O7/c1-33-3-9-41(51(65)61-21-17-39(18-22-61)37-11-5-35(28-55)6-12-37)26-47(33)59-49(63)43-15-16-46(58-32-43)54(68)69-53(67)45-25-44(30-57-31-45)50(64)60-48-27-42(10-4-34(48)2)52(66)62-23-19-40(20-24-62)38-13-7-36(29-56)8-14-38/h3-16,25-27,30-32,39-40H,17-24H2,1-2H3,(H,59,63)(H,60,64)
InChIKeyUVVFJHSLRMJBTK-UHFFFAOYSA-N
XLogP8.38
TPSA215.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.01
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (CID 87719934) is [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)OC(=O)c2cncc(C(=O)Nc3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C)c2)nc1.
What is the InChIKey of [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is UVVFJHSLRMJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N8O7/c1-33-3-9-41(51(65)61-21-17-39(18-22-61)37-11-5-35(28-55)6-12-37)26-47(33)59-49(63)43-15-16-46(58-32-43)54(68)69-53(67)45-25-44(30-57-31-45)50(64)60-48-27-42(10-4-34(48)2)52(66)62-23-19-40(20-24-62)38-13-7-36(29-56)8-14-38/h3-16,25-27,30-32,39-40H,17-24H2,1-2H3,(H,59,63)(H,60,64).
What are the key properties of [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
[5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 919.01 g/mol, XLogP of 8.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl] 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 87719934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).