(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C26H24ClN5O2 — CID 40890926

IUPAC(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1
InChIInChI=1S/C26H24ClN5O2/c27-18-8-6-17(7-9-18)25-24-20(19-4-1-2-5-21(19)29-24)14-22-26(34)31(15-23(33)32(22)25)12-3-11-30-13-10-28-16-30/h1-2,4-10,13,16,22,25,29H,3,11-12,14-15H2/t22-,25+/m1/s1
InChIKeyPOONDKLWNWJHGN-RDGATRHJSA-N
MW473.96 g/mol
LogP3.79
Rot. Bonds5

About (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 40890926) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID40890926
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1
InChIInChI=1S/C26H24ClN5O2/c27-18-8-6-17(7-9-18)25-24-20(19-4-1-2-5-21(19)29-24)14-22-26(34)31(15-23(33)32(22)25)12-3-11-30-13-10-28-16-30/h1-2,4-10,13,16,22,25,29H,3,11-12,14-15H2/t22-,25+/m1/s1
InChIKeyPOONDKLWNWJHGN-RDGATRHJSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901617
6-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3754475
2-(2,5-dimethoxyphenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3645189
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
6-butyl-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4318245
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide
CID 135024504
(2R,9S)-2-(4-chlorophenyl)-7-ethyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,8-dione
CID 155927941
6-butyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22619856
methyl 4-[(2S,8R)-6-(3-methoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 6568399

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 40890926) is (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1.
What is the InChIKey of (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is POONDKLWNWJHGN-RDGATRHJSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c27-18-8-6-17(7-9-18)25-24-20(19-4-1-2-5-21(19)29-24)14-22-26(34)31(15-23(33)32(22)25)12-3-11-30-13-10-28-16-30/h1-2,4-10,13,16,22,25,29H,3,11-12,14-15H2/t22-,25+/m1/s1.
What are the key properties of (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 473.96 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 40890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).