tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

C41H59N7O4 — CID 155215802

About tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 155215802) has the molecular formula C41H59N7O4 and a molecular weight of 713.97 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
• PubChem CID: 155215802
• Molecular Formula: C41H59N7O4
• Molecular Weight: 713.97 g/mol
• Exact Mass: 713.46
• IUPAC Name: tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
• SMILES: CCN(c1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CC(C)N(C(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C41H59N7O4/c1-11-47(34-19-28(4)48(29(5)20-34)40(51)52-41(7,8)9)37-22-32(31-12-13-33(42-23-31)25-46-16-14-45(10)15-17-46)21-35(30(37)6)38(49)43-24-36-26(2)18-27(3)44-39(36)50/h12-13,18,21-23,28-29,34H,11,14-17,19-20,24-25H2,1-10H3,(H,43,49)(H,44,50)/t28-,29?,34?/m1/s1
• InChIKey: QWTWOLZTDJSVNW-ZDFNUJJLSA-N
• XLogP: 6.04
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.97
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (CID 155215802) is tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is CCN(c1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CC(C)N(C(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?

The InChIKey is QWTWOLZTDJSVNW-ZDFNUJJLSA-N. The full InChI is InChI=1S/C41H59N7O4/c1-11-47(34-19-28(4)48(29(5)20-34)40(51)52-41(7,8)9)37-22-32(31-12-13-33(42-23-31)25-46-16-14-45(10)15-17-46)21-35(30(37)6)38(49)43-24-36-26(2)18-27(3)44-39(36)50/h12-13,18,21-23,28-29,34H,11,14-17,19-20,24-25H2,1-10H3,(H,43,49)(H,44,50)/t28-,29?,34?/m1/s1.

What are the key properties of tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?

tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 713.97 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 155215802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).