4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide

C34H36N6O4 — CID 24900826

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide (PubChem CID 24900826) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide
• PubChem CID: 24900826
• Molecular Formula: C34H36N6O4
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.28
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCNC(=O)C3)cn2)c(=O)n(C)c1
• InChI: InChI=1S/C34H36N6O4/c1-21-26(7-6-8-27(21)38-31(42)22-9-12-25(13-10-22)34(2,3)4)24-17-28(33(44)39(5)19-24)37-29-14-11-23(18-36-29)32(43)40-16-15-35-30(41)20-40/h6-14,17-19H,15-16,20H2,1-5H3,(H,35,41)(H,36,37)(H,38,42)
• InChIKey: ARTCFIAOAWMGOQ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide (CID 24900826) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCNC(=O)C3)cn2)c(=O)n(C)c1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide?

The InChIKey is ARTCFIAOAWMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-21-26(7-6-8-27(21)38-31(42)22-9-12-25(13-10-22)34(2,3)4)24-17-28(33(44)39(5)19-24)37-29-14-11-23(18-36-29)32(43)40-16-15-35-30(41)20-40/h6-14,17-19H,15-16,20H2,1-5H3,(H,35,41)(H,36,37)(H,38,42).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide has a molecular weight of 592.70 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 24900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).