4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C37H43N7O3 — CID 58073347

IUPAC4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4cnc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)cc2)CC1
InChIInChI=1S/C37H43N7O3/c1-41-18-20-43(21-19-41)32-8-6-30(7-9-32)36(46)31-12-16-44(17-13-31)37(47)34-25-39-33(24-40-34)35(45)22-27-10-14-42(15-11-27)26-29-4-2-28(23-38)3-5-29/h2-9,24-25,27,31H,10-22,26H2,1H3
InChIKeyAHJRUVMIEIABDZ-UHFFFAOYSA-N
MW633.80 g/mol
LogP4.32
Rot. Bonds9

About 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073347) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID58073347
Molecular FormulaC37H43N7O3
Molecular Weight633.80 g/mol
Exact Mass633.34
IUPAC Name4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4cnc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)cc2)CC1
InChIInChI=1S/C37H43N7O3/c1-41-18-20-43(21-19-41)32-8-6-30(7-9-32)36(46)31-12-16-44(17-13-31)37(47)34-25-39-33(24-40-34)35(45)22-27-10-14-42(15-11-27)26-29-4-2-28(23-38)3-5-29/h2-9,24-25,27,31H,10-22,26H2,1H3
InChIKeyAHJRUVMIEIABDZ-UHFFFAOYSA-N
XLogP4.32
TPSA113.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073347) is 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4cnc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is AHJRUVMIEIABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-41-18-20-43(21-19-41)32-8-6-30(7-9-32)36(46)31-12-16-44(17-13-31)37(47)34-25-39-33(24-40-34)35(45)22-27-10-14-42(15-11-27)26-29-4-2-28(23-38)3-5-29/h2-9,24-25,27,31H,10-22,26H2,1H3.
What are the key properties of 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 633.80 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).