1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea

C27H25N5O4 — CID 91303118

IUPAC1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCC1(N2Cc3cc(CNC(=O)Nc4ccc(-c5ccncc5)cc4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C27H25N5O4/c1-27(11-8-23(33)31-25(27)35)32-16-20-14-17(2-7-22(20)24(32)34)15-29-26(36)30-21-5-3-18(4-6-21)19-9-12-28-13-10-19/h2-7,9-10,12-14H,8,11,15-16H2,1H3,(H2,29,30,36)(H,31,33,35)
InChIKeyUBNJEWVCQKOPOC-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.22
Rot. Bonds5

About 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea

1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea (PubChem CID 91303118) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea
PubChem CID91303118
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCC1(N2Cc3cc(CNC(=O)Nc4ccc(-c5ccncc5)cc4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C27H25N5O4/c1-27(11-8-23(33)31-25(27)35)32-16-20-14-17(2-7-22(20)24(32)34)15-29-26(36)30-21-5-3-18(4-6-21)19-9-12-28-13-10-19/h2-7,9-10,12-14H,8,11,15-16H2,1H3,(H2,29,30,36)(H,31,33,35)
InChIKeyUBNJEWVCQKOPOC-UHFFFAOYSA-N
XLogP3.22
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
CID 143987126
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide
CID 67023255
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
CID 167508071
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
CID 46200746
tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134582897
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
CID 174095830
CID 174095830
CID 174030301
CID 174030301

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea?
The IUPAC name of 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea (CID 91303118) is 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea.
What is the SMILES notation for 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea?
The canonical SMILES for 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea is CC1(N2Cc3cc(CNC(=O)Nc4ccc(-c5ccncc5)cc4)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea?
The InChIKey is UBNJEWVCQKOPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-27(11-8-23(33)31-25(27)35)32-16-20-14-17(2-7-22(20)24(32)34)15-29-26(36)30-21-5-3-18(4-6-21)19-9-12-28-13-10-19/h2-7,9-10,12-14H,8,11,15-16H2,1H3,(H2,29,30,36)(H,31,33,35).
What are the key properties of 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea?
1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea has a molecular weight of 483.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 91303118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).