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

C26H24ClN5O2 — CID 68935020

IUPAC4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O
InChIInChI=1S/C26H24ClN5O2/c1-2-26-15-20-19-14-18(27)8-9-21(19)29-22(20)23(17-6-4-3-5-7-17)32(26)25(34)31(24(26)33)13-12-30-11-10-28-16-30/h3-11,14,16,23,29H,2,12-13,15H2,1H3
InChIKeyNERMMAZHSRQUKM-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.78
Rot. Bonds5

About 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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 68935020) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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 CID68935020
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O
InChIInChI=1S/C26H24ClN5O2/c1-2-26-15-20-19-14-18(27)8-9-21(19)29-22(20)23(17-6-4-3-5-7-17)32(26)25(34)31(24(26)33)13-12-30-11-10-28-16-30/h3-11,14,16,23,29H,2,12-13,15H2,1H3
InChIKeyNERMMAZHSRQUKM-UHFFFAOYSA-N
XLogP4.78
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.78
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-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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 68935020) is 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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 CCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3ccccc3)N1C(=O)N(CCn1ccnc1)C2=O.
What is the InChIKey of 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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 NERMMAZHSRQUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-2-26-15-20-19-14-18(27)8-9-21(19)29-22(20)23(17-6-4-3-5-7-17)32(26)25(34)31(24(26)33)13-12-30-11-10-28-16-30/h3-11,14,16,23,29H,2,12-13,15H2,1H3.
What are the key properties of 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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-15-ethyl-13-(2-imidazol-1-ylethyl)-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 473.96 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-15-ethyl-13-(2-imidazol-1-ylethyl)-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 68935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).