3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C27H38N8O2 — CID 176741920

About 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 176741920) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 176741920
• Molecular Formula: C27H38N8O2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.31
• IUPAC Name: 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CN(C(C)(C)C)CC5)n3)C2)C1=O
• InChI: InChI=1S/C27H38N8O2/c1-27(2,3)34-11-9-18-7-8-20(14-19(18)16-34)30-25-23(24(28)36)29-15-22(31-25)33-10-5-6-21(17-33)35-13-12-32(4)26(35)37/h7-8,14-15,21H,5-6,9-13,16-17H2,1-4H3,(H2,28,36)(H,30,31)/t21-/m1/s1
• InChIKey: LQHCQJRRUHPLJX-OAQYLSRUSA-N
• XLogP: 2.81
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 176741920) is 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CN(C(C)(C)C)CC5)n3)C2)C1=O.

What is the InChIKey of 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is LQHCQJRRUHPLJX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-27(2,3)34-11-9-18-7-8-20(14-19(18)16-34)30-25-23(24(28)36)29-15-22(31-25)33-10-5-6-21(17-33)35-13-12-32(4)26(35)37/h7-8,14-15,21H,5-6,9-13,16-17H2,1-4H3,(H2,28,36)(H,30,31)/t21-/m1/s1.

What are the key properties of 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 506.66 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 176741920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).