1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

C26H34N4O4 — CID 45176946

IUPAC1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cn(C(C)CC)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O
InChIInChI=1S/C26H34N4O4/c1-5-11-27-25(32)21-17-30(19(3)6-2)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-20-9-7-8-10-23(20)34-4/h5,7-10,17-19H,1,6,11-16H2,2-4H3,(H,27,32)
InChIKeyJEOIARANUHAQTL-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.70
Rot. Bonds9

About 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 45176946) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
PubChem CID45176946
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cn(C(C)CC)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O
InChIInChI=1S/C26H34N4O4/c1-5-11-27-25(32)21-17-30(19(3)6-2)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-20-9-7-8-10-23(20)34-4/h5,7-10,17-19H,1,6,11-16H2,2-4H3,(H,27,32)
InChIKeyJEOIARANUHAQTL-UHFFFAOYSA-N
XLogP2.70
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 31054737
5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
CID 42471896
1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 42420972
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide
CID 26318211
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110399002
1-cyclopentyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 26334451
5-N-[2-(2-methoxyphenyl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 26348562
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (CID 45176946) is 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is C=CCNC(=O)c1cn(C(C)CC)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O.
What is the InChIKey of 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is JEOIARANUHAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-5-11-27-25(32)21-17-30(19(3)6-2)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-20-9-7-8-10-23(20)34-4/h5,7-10,17-19H,1,6,11-16H2,2-4H3,(H,27,32).
What are the key properties of 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 45176946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).