1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea

C29H26N6O4 — CID 142948035

IUPAC1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea
SMILESCN1C(=O)C(CNC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N6O4/c1-35-23-10-6-5-9-21(23)24(17-7-3-2-4-8-17)32-22(25(35)36)16-30-27(38)31-20-12-11-18-14-29(15-19(18)13-20)26(37)33-28(39)34-29/h2-13,22H,14-16H2,1H3,(H2,30,31,38)(H2,33,34,37,39)
InChIKeyLAYLOIXRKRCUAI-UHFFFAOYSA-N
MW522.57 g/mol
LogP2.37
Rot. Bonds4

About 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea

1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea (PubChem CID 142948035) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea
PubChem CID142948035
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea
SMILESCN1C(=O)C(CNC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N6O4/c1-35-23-10-6-5-9-21(23)24(17-7-3-2-4-8-17)32-22(25(35)36)16-30-27(38)31-20-12-11-18-14-29(15-19(18)13-20)26(37)33-28(39)34-29/h2-13,22H,14-16H2,1H3,(H2,30,31,38)(H2,33,34,37,39)
InChIKeyLAYLOIXRKRCUAI-UHFFFAOYSA-N
XLogP2.37
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea?
The IUPAC name of 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea (CID 142948035) is 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea.
What is the SMILES notation for 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea?
The canonical SMILES for 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea is CN1C(=O)C(CNC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea?
The InChIKey is LAYLOIXRKRCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-35-23-10-6-5-9-21(23)24(17-7-3-2-4-8-17)32-22(25(35)36)16-30-27(38)31-20-12-11-18-14-29(15-19(18)13-20)26(37)33-28(39)34-29/h2-13,22H,14-16H2,1H3,(H2,30,31,38)(H2,33,34,37,39).
What are the key properties of 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea?
1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea has a molecular weight of 522.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)methyl]urea is sourced from PubChem (CID 142948035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).