5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

C31H34N6O2 — CID 70872579

IUPAC5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C31H34N6O2/c1-22-3-6-26(31(39)37-13-11-25(12-14-37)24-7-4-23(20-32)5-8-24)19-28(22)30(38)34-27-9-10-29(33-21-27)36-17-15-35(2)16-18-36/h3-10,19,21,25H,11-18H2,1-2H3,(H,34,38)
InChIKeySJMBGYCNLZWRDC-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.29
Rot. Bonds5

About 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 70872579) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID70872579
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C31H34N6O2/c1-22-3-6-26(31(39)37-13-11-25(12-14-37)24-7-4-23(20-32)5-8-24)19-28(22)30(38)34-27-9-10-29(33-21-27)36-17-15-35(2)16-18-36/h3-10,19,21,25H,11-18H2,1-2H3,(H,34,38)
InChIKeySJMBGYCNLZWRDC-UHFFFAOYSA-N
XLogP4.29
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 70872579) is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is SJMBGYCNLZWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-22-3-6-26(31(39)37-13-11-25(12-14-37)24-7-4-23(20-32)5-8-24)19-28(22)30(38)34-27-9-10-29(33-21-27)36-17-15-35(2)16-18-36/h3-10,19,21,25H,11-18H2,1-2H3,(H,34,38).
What are the key properties of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 70872579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).