1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea

C17H19N5O4 — CID 166404601

IUPAC1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
SMILESO=C(NCC1CCCC12NC(=O)NC2=O)Nc1cccc2c1CNC2=O
InChIInChI=1S/C17H19N5O4/c23-13-10-4-1-5-12(11(10)8-18-13)20-15(25)19-7-9-3-2-6-17(9)14(24)21-16(26)22-17/h1,4-5,9H,2-3,6-8H2,(H,18,23)(H2,19,20,25)(H2,21,22,24,26)
InChIKeyGJWVBYCOHMZBHE-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.43
Rot. Bonds3

About 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea

1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea (PubChem CID 166404601) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea.

Molecular Properties

Compound Name1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
PubChem CID166404601
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
SMILESO=C(NCC1CCCC12NC(=O)NC2=O)Nc1cccc2c1CNC2=O
InChIInChI=1S/C17H19N5O4/c23-13-10-4-1-5-12(11(10)8-18-13)20-15(25)19-7-9-3-2-6-17(9)14(24)21-16(26)22-17/h1,4-5,9H,2-3,6-8H2,(H,18,23)(H2,19,20,25)(H2,21,22,24,26)
InChIKeyGJWVBYCOHMZBHE-UHFFFAOYSA-N
XLogP0.43
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea?
The IUPAC name of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea (CID 166404601) is 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea.
What is the SMILES notation for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea?
The canonical SMILES for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea is O=C(NCC1CCCC12NC(=O)NC2=O)Nc1cccc2c1CNC2=O.
What is the InChIKey of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea?
The InChIKey is GJWVBYCOHMZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c23-13-10-4-1-5-12(11(10)8-18-13)20-15(25)19-7-9-3-2-6-17(9)14(24)21-16(26)22-17/h1,4-5,9H,2-3,6-8H2,(H,18,23)(H2,19,20,25)(H2,21,22,24,26).
What are the key properties of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea?
1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea has a molecular weight of 357.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea is sourced from PubChem (CID 166404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).