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

C25H22ClN5O2 — CID 68931414

IUPAC4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O
InChIInChI=1S/C25H22ClN5O2/c1-25-14-19-18-13-17(26)7-8-20(18)28-21(19)22(16-5-3-2-4-6-16)31(25)24(33)30(23(25)32)12-11-29-10-9-27-15-29/h2-10,13,15,22,28H,11-12,14H2,1H3
InChIKeyVDTWUUMMUYVRRN-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.39
Rot. Bonds4

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

4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68931414) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68931414
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O
InChIInChI=1S/C25H22ClN5O2/c1-25-14-19-18-13-17(26)7-8-20(18)28-21(19)22(16-5-3-2-4-6-16)31(25)24(33)30(23(25)32)12-11-29-10-9-27-15-29/h2-10,13,15,22,28H,11-12,14H2,1H3
InChIKeyVDTWUUMMUYVRRN-UHFFFAOYSA-N
XLogP4.39
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68931414) is 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O.
What is the InChIKey of 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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 VDTWUUMMUYVRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-25-14-19-18-13-17(26)7-8-20(18)28-21(19)22(16-5-3-2-4-6-16)31(25)24(33)30(23(25)32)12-11-29-10-9-27-15-29/h2-10,13,15,22,28H,11-12,14H2,1H3.
What are the key properties of 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-13-(2-imidazol-1-ylethyl)-15-methyl-10-phenyl-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 68931414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).