1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide

C37H42N6O3 — CID 58728911

About 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide

1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide (PubChem CID 58728911) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide
• PubChem CID: 58728911
• Molecular Formula: C37H42N6O3
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.33
• IUPAC Name: 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide
• SMILES: Cc1c(NC(=O)c2ccc3c(c2)N(C)CCC3(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCCC3)cc2)n1
• InChI: InChI=1S/C37H42N6O3/c1-24-28(10-9-11-30(24)40-34(44)26-14-17-29-32(22-26)41(4)21-18-37(29,2)3)31-23-42(5)36(46)33(39-31)38-27-15-12-25(13-16-27)35(45)43-19-7-6-8-20-43/h9-17,22-23H,6-8,18-21H2,1-5H3,(H,38,39)(H,40,44)
• InChIKey: MBJNITOPFYBDSN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide?

The IUPAC name of 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide (CID 58728911) is 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide.

What is the SMILES notation for 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide?

The canonical SMILES for 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)N(C)CCC3(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCCC3)cc2)n1.

What is the InChIKey of 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide?

The InChIKey is MBJNITOPFYBDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-24-28(10-9-11-30(24)40-34(44)26-14-17-29-32(22-26)41(4)21-18-37(29,2)3)31-23-42(5)36(46)33(39-31)38-27-15-12-25(13-16-27)35(45)43-19-7-6-8-20-43/h9-17,22-23H,6-8,18-21H2,1-5H3,(H,38,39)(H,40,44).

What are the key properties of 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide?

1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide has a molecular weight of 618.78 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,4-trimethyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(piperidine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]-2,3-dihydroquinoline-7-carboxamide is sourced from PubChem (CID 58728911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).