4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C25H33N5O3 — CID 55461369

IUPAC4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCN(Cc3ccc(C#N)cc3)CC1)C2=O
InChIInChI=1S/C25H33N5O3/c1-2-19-8-10-25(11-9-19)23(32)30(24(33)27-25)18-22(31)29-13-3-12-28(14-15-29)17-21-6-4-20(16-26)5-7-21/h4-7,19H,2-3,8-15,17-18H2,1H3,(H,27,33)
InChIKeyNVZRWDNIBBPAQC-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.48
Rot. Bonds5

About 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55461369) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55461369
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCN(Cc3ccc(C#N)cc3)CC1)C2=O
InChIInChI=1S/C25H33N5O3/c1-2-19-8-10-25(11-9-19)23(32)30(24(33)27-25)18-22(31)29-13-3-12-28(14-15-29)17-21-6-4-20(16-26)5-7-21/h4-7,19H,2-3,8-15,17-18H2,1H3,(H,27,33)
InChIKeyNVZRWDNIBBPAQC-UHFFFAOYSA-N
XLogP2.48
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55461369) is 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCCN(Cc3ccc(C#N)cc3)CC1)C2=O.
What is the InChIKey of 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is NVZRWDNIBBPAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-2-19-8-10-25(11-9-19)23(32)30(24(33)27-25)18-22(31)29-13-3-12-28(14-15-29)17-21-6-4-20(16-26)5-7-21/h4-7,19H,2-3,8-15,17-18H2,1H3,(H,27,33).
What are the key properties of 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 451.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55461369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).