5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C41H50N12O4 — CID 170391189

About 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 170391189) has the molecular formula C41H50N12O4 and a molecular weight of 774.93 g/mol. Its IUPAC name is 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 170391189
• Molecular Formula: C41H50N12O4
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.41
• IUPAC Name: 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• SMILES: C=C1CCC(n2ccc3cc(N4CCC(CN5CC6(CCN([C@@H]7CCCN(c8cnc(C(N)=O)c(Nc9cnn(C)c9)n8)C7)C6=O)C5)CC4)ccc3c2=O)C(=O)N1
• InChI: InChI=1S/C41H50N12O4/c1-26-5-8-33(38(55)45-26)53-16-11-28-18-30(6-7-32(28)39(53)56)50-14-9-27(10-15-50)21-49-24-41(25-49)12-17-52(40(41)57)31-4-3-13-51(23-31)34-20-43-35(36(42)54)37(47-34)46-29-19-44-48(2)22-29/h6-7,11,16,18-20,22,27,31,33H,1,3-5,8-10,12-15,17,21,23-25H2,2H3,(H2,42,54)(H,45,55)(H,46,47)/t31-,33?/m1/s1
• InChIKey: QPDIKCGGBNHMTG-GWLFDFPQSA-N
• XLogP: 2.75
• TPSA: 179.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 170391189) is 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is C=C1CCC(n2ccc3cc(N4CCC(CN5CC6(CCN([C@@H]7CCCN(c8cnc(C(N)=O)c(Nc9cnn(C)c9)n8)C7)C6=O)C5)CC4)ccc3c2=O)C(=O)N1.

What is the InChIKey of 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The InChIKey is QPDIKCGGBNHMTG-GWLFDFPQSA-N. The full InChI is InChI=1S/C41H50N12O4/c1-26-5-8-33(38(55)45-26)53-16-11-28-18-30(6-7-32(28)39(53)56)50-14-9-27(10-15-50)21-49-24-41(25-49)12-17-52(40(41)57)31-4-3-13-51(23-31)34-20-43-35(36(42)54)37(47-34)46-29-19-44-48(2)22-29/h6-7,11,16,18-20,22,27,31,33H,1,3-5,8-10,12-15,17,21,23-25H2,2H3,(H2,42,54)(H,45,55)(H,46,47)/t31-,33?/m1/s1.

What are the key properties of 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 774.93 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[2-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 170391189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).