1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

C42H52N6O4 — CID 170696514

IUPAC1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C42H52N6O4/c1-27-36(8-7-9-38(27)39-13-12-33(42(46-39)52-6)26-45-35-17-22-48(23-18-35)30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-44-34-15-20-47(21-16-34)29(3)49/h7-14,19,24,34-35,44-45H,15-18,20-23,25-26H2,1-6H3
InChIKeyXGYHUWRBPYZVEN-UHFFFAOYSA-N
MW704.92 g/mol
LogP6.31
Rot. Bonds11

About 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696514) has the molecular formula C42H52N6O4 and a molecular weight of 704.92 g/mol. Its IUPAC name is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696514
Molecular FormulaC42H52N6O4
Molecular Weight704.92 g/mol
Exact Mass704.41
IUPAC Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C42H52N6O4/c1-27-36(8-7-9-38(27)39-13-12-33(42(46-39)52-6)26-45-35-17-22-48(23-18-35)30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-44-34-15-20-47(21-16-34)29(3)49/h7-14,19,24,34-35,44-45H,15-18,20-23,25-26H2,1-6H3
InChIKeyXGYHUWRBPYZVEN-UHFFFAOYSA-N
XLogP6.31
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (CID 170696514) is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is XGYHUWRBPYZVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O4/c1-27-36(8-7-9-38(27)39-13-12-33(42(46-39)52-6)26-45-35-17-22-48(23-18-35)30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-44-34-15-20-47(21-16-34)29(3)49/h7-14,19,24,34-35,44-45H,15-18,20-23,25-26H2,1-6H3.
What are the key properties of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 704.92 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).