3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C42H55N11O3 — CID 170018060

About 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 170018060) has the molecular formula C42H55N11O3 and a molecular weight of 761.98 g/mol. Its IUPAC name is 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 170018060
• Molecular Formula: C42H55N11O3
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.45
• IUPAC Name: 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C=C1CC[C@@H](c2ccc(N3CCC(CN4CCC(c5ccc(Nc6nc(N7CCC[C@@H](N8CCN(C)C8=O)C7)cnc6C(N)=O)cc5)CC4)CC3)nc2)C(=O)N1
• InChI: InChI=1S/C42H55N11O3/c1-28-5-11-35(41(55)46-28)32-8-12-36(44-24-32)51-20-13-29(14-21-51)26-50-18-15-31(16-19-50)30-6-9-33(10-7-30)47-40-38(39(43)54)45-25-37(48-40)52-17-3-4-34(27-52)53-23-22-49(2)42(53)56/h6-10,12,24-25,29,31,34-35H,1,3-5,11,13-23,26-27H2,2H3,(H2,43,54)(H,46,55)(H,47,48)/t34-,35+/m1/s1
• InChIKey: HLDADIYGVBEIJD-GPOMZPHUSA-N
• XLogP: 4.65
• TPSA: 156.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 170018060) is 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is C=C1CC[C@@H](c2ccc(N3CCC(CN4CCC(c5ccc(Nc6nc(N7CCC[C@@H](N8CCN(C)C8=O)C7)cnc6C(N)=O)cc5)CC4)CC3)nc2)C(=O)N1.

What is the InChIKey of 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is HLDADIYGVBEIJD-GPOMZPHUSA-N. The full InChI is InChI=1S/C42H55N11O3/c1-28-5-11-35(41(55)46-28)32-8-12-36(44-24-32)51-20-13-29(14-21-51)26-50-18-15-31(16-19-50)30-6-9-33(10-7-30)47-40-38(39(43)54)45-25-37(48-40)52-17-3-4-34(27-52)53-23-22-49(2)42(53)56/h6-10,12,24-25,29,31,34-35H,1,3-5,11,13-23,26-27H2,2H3,(H2,43,54)(H,46,55)(H,47,48)/t34-,35+/m1/s1.

What are the key properties of 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 761.98 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170018060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).