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

C40H46Cl2N6O4 — CID 146207048

IUPAC1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46Cl2N6O4/c1-25(49)47-19-15-29(16-20-47)43-23-27-11-13-35(45-39(27)51-3)33-9-5-7-31(37(33)41)32-8-6-10-34(38(32)42)36-14-12-28(40(46-36)52-4)24-44-30-17-21-48(22-18-30)26(2)50/h5-14,29-30,43-44H,15-24H2,1-4H3
InChIKeyMUEMGMDUYLHQSB-UHFFFAOYSA-N
MW745.75 g/mol
LogP7.00
Rot. Bonds11

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

1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 146207048) has the molecular formula C40H46Cl2N6O4 and a molecular weight of 745.75 g/mol. Its IUPAC name is 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID146207048
Molecular FormulaC40H46Cl2N6O4
Molecular Weight745.75 g/mol
Exact Mass744.30
IUPAC Name1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46Cl2N6O4/c1-25(49)47-19-15-29(16-20-47)43-23-27-11-13-35(45-39(27)51-3)33-9-5-7-31(37(33)41)32-8-6-10-34(38(32)42)36-14-12-28(40(46-36)52-4)24-44-30-17-21-48(22-18-30)26(2)50/h5-14,29-30,43-44H,15-24H2,1-4H3
InChIKeyMUEMGMDUYLHQSB-UHFFFAOYSA-N
XLogP7.00
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.75
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 146207048) is 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is MUEMGMDUYLHQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2N6O4/c1-25(49)47-19-15-29(16-20-47)43-23-27-11-13-35(45-39(27)51-3)33-9-5-7-31(37(33)41)32-8-6-10-34(38(32)42)36-14-12-28(40(46-36)52-4)24-44-30-17-21-48(22-18-30)26(2)50/h5-14,29-30,43-44H,15-24H2,1-4H3.
What are the key properties of 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 745.75 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[3-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 146207048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).