4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile

C23H29N5O3 — CID 55716187

IUPAC4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1C(=O)N(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)C(=O)C12CCCCC2
InChIInChI=1S/C23H29N5O3/c1-25-22(31)28(21(30)23(25)10-3-2-4-11-23)17-20(29)27-13-5-12-26(14-15-27)19-8-6-18(16-24)7-9-19/h6-9H,2-5,10-15,17H2,1H3
InChIKeyAWGZTNVDSCZZCX-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.19
Rot. Bonds3

About 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716187) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716187
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCN1C(=O)N(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)C(=O)C12CCCCC2
InChIInChI=1S/C23H29N5O3/c1-25-22(31)28(21(30)23(25)10-3-2-4-11-23)17-20(29)27-13-5-12-26(14-15-27)19-8-6-18(16-24)7-9-19/h6-9H,2-5,10-15,17H2,1H3
InChIKeyAWGZTNVDSCZZCX-UHFFFAOYSA-N
XLogP2.19
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7494626
3-[2-(azetidin-1-yl)-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 127271628
1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55742575
ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
CID 91639709
4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
CID 167840346
N,N-diethyl-2-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazin-1-yl]acetamide
CID 55447252
4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721043
1-methyl-3-[2-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 36608472
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24545353
1-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119397711
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
1-methyl-3-[2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55507898

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 55716187) is 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile is CN1C(=O)N(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)C(=O)C12CCCCC2.
What is the InChIKey of 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is AWGZTNVDSCZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-25-22(31)28(21(30)23(25)10-3-2-4-11-23)17-20(29)27-13-5-12-26(14-15-27)19-8-6-18(16-24)7-9-19/h6-9H,2-5,10-15,17H2,1H3.
What are the key properties of 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 423.52 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).