1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea

C23H25N7O4 — CID 170194655

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea
SMILESCc1nc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1CNCC2
InChIInChI=1S/C23H25N7O4/c1-12-16-10-24-7-6-17(16)27-22(26-12)29-23(34)25-9-13-2-3-15-14(8-13)11-30(21(15)33)18-4-5-19(31)28-20(18)32/h2-3,8,18,24H,4-7,9-11H2,1H3,(H,28,31,32)(H2,25,26,27,29,34)
InChIKeyTYXXMXWOVPABPO-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.51
Rot. Bonds4

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea (PubChem CID 170194655) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea
PubChem CID170194655
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea
SMILESCc1nc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1CNCC2
InChIInChI=1S/C23H25N7O4/c1-12-16-10-24-7-6-17(16)27-22(26-12)29-23(34)25-9-13-2-3-15-14(8-13)11-30(21(15)33)18-4-5-19(31)28-20(18)32/h2-3,8,18,24H,4-7,9-11H2,1H3,(H,28,31,32)(H2,25,26,27,29,34)
InChIKeyTYXXMXWOVPABPO-UHFFFAOYSA-N
XLogP0.51
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
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-[3-(2-methylimidazol-1-yl)phenyl]urea
CID 46200746
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
CID 167777917
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740957
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methyl-1-(1-methylisoquinolin-6-yl)urea
CID 70944166
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea (CID 170194655) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea is Cc1nc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1CNCC2.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea?
The InChIKey is TYXXMXWOVPABPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-12-16-10-24-7-6-17(16)27-22(26-12)29-23(34)25-9-13-2-3-15-14(8-13)11-30(21(15)33)18-4-5-19(31)28-20(18)32/h2-3,8,18,24H,4-7,9-11H2,1H3,(H,28,31,32)(H2,25,26,27,29,34).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea has a molecular weight of 463.50 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea is sourced from PubChem (CID 170194655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).