N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide

C42H52N6O4 — CID 170697225

IUPACN-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CCC(NC(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CN1CCC(NC(C)=O)CC1
InChIInChI=1S/C42H52N6O4/c1-27-36(8-7-9-38(27)39-13-12-33(42(46-39)52-6)26-48-22-17-35(18-23-48)45-30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-47-20-15-34(16-21-47)44-29(3)49/h7-14,19,24,34-35H,15-18,20-23,25-26H2,1-6H3,(H,44,49)(H,45,50)
InChIKeyLRAAEFIJRSSPFX-UHFFFAOYSA-N
MW704.92 g/mol
LogP6.31
Rot. Bonds11

About N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 170697225) has the molecular formula C42H52N6O4 and a molecular weight of 704.92 g/mol. Its IUPAC name is N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide
PubChem CID170697225
Molecular FormulaC42H52N6O4
Molecular Weight704.92 g/mol
Exact Mass704.41
IUPAC NameN-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CCC(NC(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CN1CCC(NC(C)=O)CC1
InChIInChI=1S/C42H52N6O4/c1-27-36(8-7-9-38(27)39-13-12-33(42(46-39)52-6)26-48-22-17-35(18-23-48)45-30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-47-20-15-34(16-21-47)44-29(3)49/h7-14,19,24,34-35H,15-18,20-23,25-26H2,1-6H3,(H,44,49)(H,45,50)
InChIKeyLRAAEFIJRSSPFX-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 N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide (CID 170697225) is N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CCC(NC(C)=O)CC5)c(OC)n4)c3C)c2C)ccc1CN1CCC(NC(C)=O)CC1.
What is the InChIKey of N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is LRAAEFIJRSSPFX-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)26-48-22-17-35(18-23-48)45-30(4)50)37-14-19-43-41(28(37)2)31-10-11-32(40(24-31)51-5)25-47-20-15-34(16-21-47)44-29(3)49/h7-14,19,24,34-35H,15-18,20-23,25-26H2,1-6H3,(H,44,49)(H,45,50).
What are the key properties of N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide 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 N-[1-[[4-[4-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 170697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).