(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile

C21H17Cl2N5 — CID 11898435

IUPAC(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@@H]3CC[C@H]([C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C1(C#N)C#N)N3C
InChIInChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-13(7-12)14(8-24)20(27)21(9-25,10-26)19(18)11-2-4-15(22)16(23)6-11/h2,4,6-7,12,14,17-19,27H,3,5H2,1H3/b27-20+/t12-,14?,17+,18-,19-/m0/s1
InChIKeyCXIUHSNEEKANJL-UALJSELKSA-N
MW410.31 g/mol
LogP4.30
Rot. Bonds1

About (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile

(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile (PubChem CID 11898435) has the molecular formula C21H17Cl2N5 and a molecular weight of 410.31 g/mol. Its IUPAC name is (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
PubChem CID11898435
Molecular FormulaC21H17Cl2N5
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@@H]3CC[C@H]([C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C1(C#N)C#N)N3C
InChIInChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-13(7-12)14(8-24)20(27)21(9-25,10-26)19(18)11-2-4-15(22)16(23)6-11/h2,4,6-7,12,14,17-19,27H,3,5H2,1H3/b27-20+/t12-,14?,17+,18-,19-/m0/s1
InChIKeyCXIUHSNEEKANJL-UALJSELKSA-N
XLogP4.30
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,9S)-5-amino-3-(3,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51555746
(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
CID 23351833
(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7307422
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(5R,8R,8aS)-6-imino-2-propan-2-yl-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878202
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(8S,8aR)-8-(1,3-benzodioxol-5-yl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895395
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The IUPAC name of (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile (CID 11898435) is (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile.
What is the SMILES notation for (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The canonical SMILES for (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile is [H]/N=C1\C(C#N)C2=C[C@@H]3CC[C@H]([C@H]2[C@H](c2ccc(Cl)c(Cl)c2)C1(C#N)C#N)N3C.
What is the InChIKey of (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The InChIKey is CXIUHSNEEKANJL-UALJSELKSA-N. The full InChI is InChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-13(7-12)14(8-24)20(27)21(9-25,10-26)19(18)11-2-4-15(22)16(23)6-11/h2,4,6-7,12,14,17-19,27H,3,5H2,1H3/b27-20+/t12-,14?,17+,18-,19-/m0/s1.
What are the key properties of (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile has a molecular weight of 410.31 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile is sourced from PubChem (CID 11898435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).