1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea

C21H18N6O4 — CID 167786534

IUPAC1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C21H18N6O4/c22-8-14-3-4-15(10-23-14)25-21(31)24-9-12-1-2-13-11-27(20(30)16(13)7-12)17-5-6-18(28)26-19(17)29/h1-4,7,10,17H,5-6,9,11H2,(H2,24,25,31)(H,26,28,29)
InChIKeyFJDPBXJOOFDCPO-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.04
Rot. Bonds4

About 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea

1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (PubChem CID 167786534) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
PubChem CID167786534
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C21H18N6O4/c22-8-14-3-4-15(10-23-14)25-21(31)24-9-12-1-2-13-11-27(20(30)16(13)7-12)17-5-6-18(28)26-19(17)29/h1-4,7,10,17H,5-6,9,11H2,(H2,24,25,31)(H,26,28,29)
InChIKeyFJDPBXJOOFDCPO-UHFFFAOYSA-N
XLogP1.04
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 166409798
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(azetidin-1-yl)-3-pyridinyl]carbamate
CID 164583885
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate
CID 164584253
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
CID 167986460
(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170268583
4-(cyclopropylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyrimidine-2-carboxamide
CID 167754996
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 166425799
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate
CID 164583970
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 166425784

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (CID 167786534) is 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1.
What is the InChIKey of 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?
The InChIKey is FJDPBXJOOFDCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c22-8-14-3-4-15(10-23-14)25-21(31)24-9-12-1-2-13-11-27(20(30)16(13)7-12)17-5-6-18(28)26-19(17)29/h1-4,7,10,17H,5-6,9,11H2,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?
1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea has a molecular weight of 418.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 167786534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).