5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide

C44H55N11O5 — CID 170397180

About 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide

5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide (PubChem CID 170397180) has the molecular formula C44H55N11O5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide
• PubChem CID: 170397180
• Molecular Formula: C44H55N11O5
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.44
• IUPAC Name: 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CN(c7ccc8c(=O)n(C9CCC(=O)NCOC9)ccc8c7)C6)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C44H55N11O5/c1-50-19-20-55(44(50)59)35-3-2-15-52(26-35)38-22-46-40(41(45)57)42(49-38)48-33-6-4-30(5-7-33)31-12-16-51(17-13-31)23-29-24-53(25-29)34-8-10-37-32(21-34)14-18-54(43(37)58)36-9-11-39(56)47-28-60-27-36/h4-8,10,14,18,21-22,29,31,35-36H,2-3,9,11-13,15-17,19-20,23-28H2,1H3,(H2,45,57)(H,47,56)(H,48,49)/t35-,36?/m1/s1
• InChIKey: XFQGRCSVBGRJBF-RERZGLEZSA-N
• XLogP: 3.71
• TPSA: 174.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide (CID 170397180) is 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CN(c7ccc8c(=O)n(C9CCC(=O)NCOC9)ccc8c7)C6)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

The InChIKey is XFQGRCSVBGRJBF-RERZGLEZSA-N. The full InChI is InChI=1S/C44H55N11O5/c1-50-19-20-55(44(50)59)35-3-2-15-52(26-35)38-22-46-40(41(45)57)42(49-38)48-33-6-4-30(5-7-33)31-12-16-51(17-13-31)23-29-24-53(25-29)34-8-10-37-32(21-34)14-18-54(43(37)58)36-9-11-39(56)47-28-60-27-36/h4-8,10,14,18,21-22,29,31,35-36H,2-3,9,11-13,15-17,19-20,23-28H2,1H3,(H2,45,57)(H,47,56)(H,48,49)/t35-,36?/m1/s1.

What are the key properties of 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide?

5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 818.00 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-[1-[[1-[1-oxo-2-(4-oxo-1,3-oxazocan-7-yl)isoquinolin-6-yl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 170397180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).