1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile

C25H25N5O4 — CID 138585069

IUPAC1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile
SMILESCOc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C25H25N5O4/c1-13(2)21(25(32)29-11-14(9-26)12-29)30-22-15-5-6-27-23(15)28-10-18(22)16-7-19(33-3)20(34-4)8-17(16)24(30)31/h5-8,10,13-14,21H,11-12H2,1-4H3,(H,27,28)/t21-/m1/s1
InChIKeyKOGMMWPHFNPQDE-OAQYLSRUSA-N
MW459.51 g/mol
LogP3.23
Rot. Bonds5

About 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile

1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile (PubChem CID 138585069) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile
PubChem CID138585069
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile
SMILESCOc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C25H25N5O4/c1-13(2)21(25(32)29-11-14(9-26)12-29)30-22-15-5-6-27-23(15)28-10-18(22)16-7-19(33-3)20(34-4)8-17(16)24(30)31/h5-8,10,13-14,21H,11-12H2,1-4H3,(H,27,28)/t21-/m1/s1
InChIKeyKOGMMWPHFNPQDE-OAQYLSRUSA-N
XLogP3.23
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile 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 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile (CID 138585069) is 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile is COc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC.
What is the InChIKey of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile?
The InChIKey is KOGMMWPHFNPQDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-13(2)21(25(32)29-11-14(9-26)12-29)30-22-15-5-6-27-23(15)28-10-18(22)16-7-19(33-3)20(34-4)8-17(16)24(30)31/h5-8,10,13-14,21H,11-12H2,1-4H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile?
1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 138585069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).