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

C22H19ClN4O2 — CID 175739846

IUPAC(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccc(Cl)cc3)CC(=O)N21
InChIInChI=1S/C22H19ClN4O2/c1-13-21-17(16-4-2-3-5-18(16)25-21)10-19-22(29)26(12-20(28)27(13)19)24-11-14-6-8-15(23)9-7-14/h2-9,11,13,19,25H,10,12H2,1H3/b24-11+/t13-,19-/m0/s1
InChIKeyLYJYRBHHVJZTAM-BVAXIAAZSA-N
MW406.87 g/mol
LogP3.51
Rot. Bonds2

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

(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 175739846) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID175739846
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccc(Cl)cc3)CC(=O)N21
InChIInChI=1S/C22H19ClN4O2/c1-13-21-17(16-4-2-3-5-18(16)25-21)10-19-22(29)26(12-20(28)27(13)19)24-11-14-6-8-15(23)9-7-14/h2-9,11,13,19,25H,10,12H2,1H3/b24-11+/t13-,19-/m0/s1
InChIKeyLYJYRBHHVJZTAM-BVAXIAAZSA-N
XLogP3.51
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
(10S,15R)-13-(4-chlorophenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 51391755
(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
2-methyl-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3636044
(8S)-6-[(Z)-pyridin-4-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568232
(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876049
methyl 4-[(2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)iminomethyl]benzoate
CID 3792530
4-[(E)-[(8R)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]iminomethyl]-N-hydroxybenzeneamine oxide
CID 172975492

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 175739846) is (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccc(Cl)cc3)CC(=O)N21.
What is the InChIKey of (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is LYJYRBHHVJZTAM-BVAXIAAZSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-13-21-17(16-4-2-3-5-18(16)25-21)10-19-22(29)26(12-20(28)27(13)19)24-11-14-6-8-15(23)9-7-14/h2-9,11,13,19,25H,10,12H2,1H3/b24-11+/t13-,19-/m0/s1.
What are the key properties of (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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 406.87 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-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 175739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).