3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide

C40H57N7O3 — CID 118797747

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESCCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34,36H,6-8,11-22,27H2,1-5H3,(H,42,48)
InChIKeyFSYNRKYDRHXAQT-UHFFFAOYSA-N
MW683.94 g/mol
LogP5.35
Rot. Bonds11

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 118797747) has the molecular formula C40H57N7O3 and a molecular weight of 683.94 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID118797747
Molecular FormulaC40H57N7O3
Molecular Weight683.94 g/mol
Exact Mass683.45
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESCCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34,36H,6-8,11-22,27H2,1-5H3,(H,42,48)
InChIKeyFSYNRKYDRHXAQT-UHFFFAOYSA-N
XLogP5.35
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 118797747) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide is CCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(N3CCN(C4CCN(C)CC4)CC3)nc2)cc(N(CC)C2CCOCC2)c1C.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is FSYNRKYDRHXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O3/c1-6-8-30-23-28(3)43-40(49)36(30)27-42-39(48)35-24-32(25-37(29(35)4)47(7-2)34-13-21-50-22-14-34)31-9-10-38(41-26-31)46-19-17-45(18-20-46)33-11-15-44(5)16-12-33/h9-10,23-26,33-34,36H,6-8,11-22,27H2,1-5H3,(H,42,48).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 683.94 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 118797747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).