(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

C23H22ClN3O2 — CID 155927941

IUPAC(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
SMILESCCN1CCC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C23H22ClN3O2/c1-2-26-12-11-20(28)27-19(23(26)29)13-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3/t19-,22+/m0/s1
InChIKeyUCNSXCPCJYXBJW-SIKLNZKXSA-N
MW407.90 g/mol
LogP3.92
Rot. Bonds2

About (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

(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 (PubChem CID 155927941) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155927941
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name(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
SMILESCCN1CCC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C23H22ClN3O2/c1-2-26-12-11-20(28)27-19(23(26)29)13-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3/t19-,22+/m0/s1
InChIKeyUCNSXCPCJYXBJW-SIKLNZKXSA-N
XLogP3.92
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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
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
(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171663396
(2S,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 170987822
(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
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
(2S,8R)-2-(4-aminophenyl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20637915
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
(2S,8R)-6-benzyl-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 6568141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is UCNSXCPCJYXBJW-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-2-26-12-11-20(28)27-19(23(26)29)13-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3/t19-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.90 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155927941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).