[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea

C26H28N4O4 — CID 89205822

IUPAC[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea
SMILESC#Cc1ccccc1N1CCC(C(C=O)(CN2Cc3cc(OC)ccc3C2=O)NC(N)=O)CC1
InChIInChI=1S/C26H28N4O4/c1-3-18-6-4-5-7-23(18)29-12-10-20(11-13-29)26(17-31,28-25(27)33)16-30-15-19-14-21(34-2)8-9-22(19)24(30)32/h1,4-9,14,17,20H,10-13,15-16H2,2H3,(H3,27,28,33)
InChIKeyKCVSBWMSGBHBQH-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.15
Rot. Bonds7

About [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea

[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea (PubChem CID 89205822) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea
PubChem CID89205822
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea
SMILESC#Cc1ccccc1N1CCC(C(C=O)(CN2Cc3cc(OC)ccc3C2=O)NC(N)=O)CC1
InChIInChI=1S/C26H28N4O4/c1-3-18-6-4-5-7-23(18)29-12-10-20(11-13-29)26(17-31,28-25(27)33)16-30-15-19-14-21(34-2)8-9-22(19)24(30)32/h1,4-9,14,17,20H,10-13,15-16H2,2H3,(H3,27,28,33)
InChIKeyKCVSBWMSGBHBQH-UHFFFAOYSA-N
XLogP2.15
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
CID 89070279
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
CID 89344272
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
CID 118927873
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal
CID 118557992
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
tert-butyl 4-[[4-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methylamino]piperidine-1-carboxylate;5-[[(1-chloropiperidin-4-yl)amino]methyl]-5-[(6-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 158385791
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
2-[1-(2-carbamothioyl-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 81298280
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(2-propan-2-ylphenyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039899

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea?
The IUPAC name of [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea (CID 89205822) is [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea.
What is the SMILES notation for [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea?
The canonical SMILES for [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea is C#Cc1ccccc1N1CCC(C(C=O)(CN2Cc3cc(OC)ccc3C2=O)NC(N)=O)CC1.
What is the InChIKey of [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea?
The InChIKey is KCVSBWMSGBHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-3-18-6-4-5-7-23(18)29-12-10-20(11-13-29)26(17-31,28-25(27)33)16-30-15-19-14-21(34-2)8-9-22(19)24(30)32/h1,4-9,14,17,20H,10-13,15-16H2,2H3,(H3,27,28,33).
What are the key properties of [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea?
[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea has a molecular weight of 460.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea is sourced from PubChem (CID 89205822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).