N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide

C27H30N4O6 — CID 18566990

IUPACN-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide
SMILESCOc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H30N4O6/c1-34-22-6-4-20(5-7-22)30-11-9-29(10-12-30)15-21-14-23(32)26(35-2)16-31(21)17-27(33)28-19-3-8-24-25(13-19)37-18-36-24/h3-8,13-14,16H,9-12,15,17-18H2,1-2H3,(H,28,33)
InChIKeyLQORKOLNWPWHMU-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.56
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide (PubChem CID 18566990) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide
PubChem CID18566990
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide
SMILESCOc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H30N4O6/c1-34-22-6-4-20(5-7-22)30-11-9-29(10-12-30)15-21-14-23(32)26(35-2)16-31(21)17-27(33)28-19-3-8-24-25(13-19)37-18-36-24/h3-8,13-14,16H,9-12,15,17-18H2,1-2H3,(H,28,33)
InChIKeyLQORKOLNWPWHMU-UHFFFAOYSA-N
XLogP2.56
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 18567001
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 27505539
2-[5-methoxy-2-(morpholin-4-ylmethyl)-4-oxo-1-pyridinyl]-N-(3-methoxyphenyl)acetamide
CID 27444932
N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
CID 18587739
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
CID 18566955
ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate
CID 27651653
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-nitrophenyl)acetamide
CID 27451939
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 18566937
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 71708711
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-oxo-1-pyridinyl]acetamide
CID 26844659
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide (CID 18566990) is N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide is COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide?
The InChIKey is LQORKOLNWPWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-34-22-6-4-20(5-7-22)30-11-9-29(10-12-30)15-21-14-23(32)26(35-2)16-31(21)17-27(33)28-19-3-8-24-25(13-19)37-18-36-24/h3-8,13-14,16H,9-12,15,17-18H2,1-2H3,(H,28,33).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide has a molecular weight of 506.56 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 18566990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).