5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione

C21H25N5O3 — CID 154571590

IUPAC5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)CN1C(=O)NC(C)(C)C1=O)CC2
InChIInChI=1S/C21H25N5O3/c1-21(2)19(28)26(20(29)22-21)13-17(27)25-11-9-15-16(10-12-25)24(3)23-18(15)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,29)
InChIKeyAPSCODPDUBBRAA-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.34
Rot. Bonds3

About 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 154571590) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID154571590
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)CN1C(=O)NC(C)(C)C1=O)CC2
InChIInChI=1S/C21H25N5O3/c1-21(2)19(28)26(20(29)22-21)13-17(27)25-11-9-15-16(10-12-25)24(3)23-18(15)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,29)
InChIKeyAPSCODPDUBBRAA-UHFFFAOYSA-N
XLogP1.34
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
CID 154924181
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 154565918
[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042703
5,5-dimethyl-3-[2-[(3R)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124964953
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
CID 154566913
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 154571590) is 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)CN1C(=O)NC(C)(C)C1=O)CC2.
What is the InChIKey of 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is APSCODPDUBBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(2)19(28)26(20(29)22-21)13-17(27)25-11-9-15-16(10-12-25)24(3)23-18(15)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,29).
What are the key properties of 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 395.46 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 154571590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).