4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C25H22ClN5O2 — CID 59767174

IUPAC4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-n4ccnc4)cc3)N2C1=O
InChIInChI=1S/C25H22ClN5O2/c1-14(2)30-24(32)21-12-19-18-11-16(26)5-8-20(18)28-22(19)23(31(21)25(30)33)15-3-6-17(7-4-15)29-10-9-27-13-29/h3-11,13-14,21,23,28H,12H2,1-2H3
InChIKeyLEMKWNDGZSQHDY-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.69
Rot. Bonds3

About 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 59767174) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID59767174
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-n4ccnc4)cc3)N2C1=O
InChIInChI=1S/C25H22ClN5O2/c1-14(2)30-24(32)21-12-19-18-11-16(26)5-8-20(18)28-22(19)23(31(21)25(30)33)15-3-6-17(7-4-15)29-10-9-27-13-29/h3-11,13-14,21,23,28H,12H2,1-2H3
InChIKeyLEMKWNDGZSQHDY-UHFFFAOYSA-N
XLogP4.69
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione 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-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 59767174) is 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-n4ccnc4)cc3)N2C1=O.
What is the InChIKey of 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is LEMKWNDGZSQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14(2)30-24(32)21-12-19-18-11-16(26)5-8-20(18)28-22(19)23(31(21)25(30)33)15-3-6-17(7-4-15)29-10-9-27-13-29/h3-11,13-14,21,23,28H,12H2,1-2H3.
What are the key properties of 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 459.94 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 59767174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).