(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

C21H17Cl2N5 — CID 51555746

IUPAC(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
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)[C@H]3[C@H]1CC2
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/h2,4,6-7,12,17-19H,3,5,27H2,1H3/t12-,17+,18+,19+/m0/s1
InChIKeyCRZZFQSJDRYLJT-VEFTVXKRSA-N
MW410.31 g/mol
LogP3.88
Rot. Bonds1

About (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

(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 (PubChem CID 51555746) has the molecular formula C21H17Cl2N5 and a molecular weight of 410.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51555746
Molecular FormulaC21H17Cl2N5
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name(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
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)[C@H]3[C@H]1CC2
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/h2,4,6-7,12,17-19H,3,5,27H2,1H3/t12-,17+,18+,19+/m0/s1
InChIKeyCRZZFQSJDRYLJT-VEFTVXKRSA-N
XLogP3.88
TPSA100.63 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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 6582786
5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 56698294
(1R,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 124552213
(1S,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51505716
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98129594
5-amino-12-methyl-3-[3-(trifluoromethyl)phenyl]-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 19576860
(1S,2R,3S,9S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98340993
(1R,2S,3S,9R)-5-amino-3-(2-bromophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98650503
(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
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4631542
5-amino-7-(9-methylcarbazol-3-yl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4197826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4ccc(Cl)c(Cl)c4)[C@H]3[C@H]1CC2.
What is the InChIKey of (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?
The InChIKey is CRZZFQSJDRYLJT-VEFTVXKRSA-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/h2,4,6-7,12,17-19H,3,5,27H2,1H3/t12-,17+,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51555746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).