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

C27H29FN4O5 — CID 27451889

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
SMILESCOc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C27H29FN4O5/c1-35-26-16-32(17-27(34)29-14-19-2-7-24-25(12-19)37-18-36-24)22(13-23(26)33)15-30-8-10-31(11-9-30)21-5-3-20(28)4-6-21/h2-7,12-13,16H,8-11,14-15,17-18H2,1H3,(H,29,34)
InChIKeyHEEMAZOCUSKGMJ-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.36
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide (PubChem CID 27451889) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
PubChem CID27451889
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
SMILESCOc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C27H29FN4O5/c1-35-26-16-32(17-27(34)29-14-19-2-7-24-25(12-19)37-18-36-24)22(13-23(26)33)15-30-8-10-31(11-9-30)21-5-3-20(28)4-6-21/h2-7,12-13,16H,8-11,14-15,17-18H2,1H3,(H,29,34)
InChIKeyHEEMAZOCUSKGMJ-UHFFFAOYSA-N
XLogP2.36
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[5-methoxy-2-(morpholin-4-ylmethyl)-4-oxo-1-pyridinyl]acetamide
CID 30544573
N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide
CID 18566990
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 27505539
N-[(4-fluorophenyl)methyl]-2-[2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
CID 27451838
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-nitrophenyl)acetamide
CID 27451939
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-prop-2-enylacetamide
CID 18566961
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-oxo-1-pyridinyl]acetamide
CID 16853801
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide (CID 27451889) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide is COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?
The InChIKey is HEEMAZOCUSKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-35-26-16-32(17-27(34)29-14-19-2-7-24-25(12-19)37-18-36-24)22(13-23(26)33)15-30-8-10-31(11-9-30)21-5-3-20(28)4-6-21/h2-7,12-13,16H,8-11,14-15,17-18H2,1H3,(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide has a molecular weight of 508.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 27451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).