4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile

C25H20N4O2 — CID 139990384

IUPAC4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile
SMILESCn1c2c(c3c4c(c5c6ccccc6n(CCCC#N)c5c31)CNC4=O)C=CCC2=O
InChIInChI=1S/C25H20N4O2/c1-28-22-15(8-6-10-18(22)30)20-21-16(13-27-25(21)31)19-14-7-2-3-9-17(14)29(12-5-4-11-26)24(19)23(20)28/h2-3,6-9H,4-5,10,12-13H2,1H3,(H,27,31)
InChIKeyBDXCXSZFCWDGGF-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.43
Rot. Bonds3

About 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile

4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile (PubChem CID 139990384) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile
PubChem CID139990384
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile
SMILESCn1c2c(c3c4c(c5c6ccccc6n(CCCC#N)c5c31)CNC4=O)C=CCC2=O
InChIInChI=1S/C25H20N4O2/c1-28-22-15(8-6-10-18(22)30)20-21-16(13-27-25(21)31)19-14-7-2-3-9-17(14)29(12-5-4-11-26)24(19)23(20)28/h2-3,6-9H,4-5,10,12-13H2,1H3,(H,27,31)
InChIKeyBDXCXSZFCWDGGF-UHFFFAOYSA-N
XLogP4.43
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile?
The IUPAC name of 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile (CID 139990384) is 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile.
What is the SMILES notation for 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile?
The canonical SMILES for 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile is Cn1c2c(c3c4c(c5c6ccccc6n(CCCC#N)c5c31)CNC4=O)C=CCC2=O.
What is the InChIKey of 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile?
The InChIKey is BDXCXSZFCWDGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-28-22-15(8-6-10-18(22)30)20-21-16(13-27-25(21)31)19-14-7-2-3-9-17(14)29(12-5-4-11-26)24(19)23(20)28/h2-3,6-9H,4-5,10,12-13H2,1H3,(H,27,31).
What are the key properties of 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile?
4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile has a molecular weight of 408.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(23-methyl-14,21-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18-octaen-3-yl)butanenitrile is sourced from PubChem (CID 139990384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).