9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile

C22H30N8O3 — CID 69444545

IUPAC9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile
SMILESCC(C)(C)CN1CCN(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)Cc2cnc(C#N)nc21
InChIInChI=1S/C22H30N8O3/c1-21(2,3)14-30-9-8-28(12-15-11-24-16(10-23)25-18(15)30)13-17(31)29-6-4-22(5-7-29)19(32)26-20(33)27-22/h11H,4-9,12-14H2,1-3H3,(H2,26,27,32,33)
InChIKeyBJYXBNXNCHZOLT-UHFFFAOYSA-N
MW454.54 g/mol
LogP0.22
Rot. Bonds3

About 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile

9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile (PubChem CID 69444545) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile
PubChem CID69444545
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Name9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile
SMILESCC(C)(C)CN1CCN(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)Cc2cnc(C#N)nc21
InChIInChI=1S/C22H30N8O3/c1-21(2,3)14-30-9-8-28(12-15-11-24-16(10-23)25-18(15)30)13-17(31)29-6-4-22(5-7-29)19(32)26-20(33)27-22/h11H,4-9,12-14H2,1-3H3,(H2,26,27,32,33)
InChIKeyBJYXBNXNCHZOLT-UHFFFAOYSA-N
XLogP0.22
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile with MolForge

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Related Compounds

4-[2-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-4,4-dimethylpyrazolidin-1-yl]quinazoline-2-carbonitrile
CID 23156343
8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 115949458
7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 69445838
1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile
CID 143100244
8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
N'-(2-cyano-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbohydrazide
CID 69464932
8-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56809743
8-[2-(methylamino)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873032
8-(2-pyridin-2-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62848964
8-(2-amino-2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 79814900
8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56796265
8-(2-oxopropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098573

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile?
The IUPAC name of 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile (CID 69444545) is 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile is CC(C)(C)CN1CCN(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)Cc2cnc(C#N)nc21.
What is the InChIKey of 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile?
The InChIKey is BJYXBNXNCHZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-21(2,3)14-30-9-8-28(12-15-11-24-16(10-23)25-18(15)30)13-17(31)29-6-4-22(5-7-29)19(32)26-20(33)27-22/h11H,4-9,12-14H2,1-3H3,(H2,26,27,32,33).
What are the key properties of 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile?
9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-6-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-7,8-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 69444545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).