(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

C21H18BrN5 — CID 98650503

IUPAC(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
SMILESCN1[C@@H]2CC[C@@H]1C=C1C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]12
InChIInChI=1S/C21H18BrN5/c1-27-12-6-7-17(27)18-14(8-12)15(9-23)20(26)21(10-24,11-25)19(18)13-4-2-3-5-16(13)22/h2-5,8,12,17-19H,6-7,26H2,1H3/t12-,17-,18+,19+/m1/s1
InChIKeyKJLBUTKDFBUFCK-WSFKTYETSA-N
MW420.31 g/mol
LogP3.34
Rot. Bonds1

About (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

(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 (PubChem CID 98650503) has the molecular formula C21H18BrN5 and a molecular weight of 420.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98650503
Molecular FormulaC21H18BrN5
Molecular Weight420.31 g/mol
Exact Mass419.07
IUPAC Name(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
SMILESCN1[C@@H]2CC[C@@H]1C=C1C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]12
InChIInChI=1S/C21H18BrN5/c1-27-12-6-7-17(27)18-14(8-12)15(9-23)20(26)21(10-24,11-25)19(18)13-4-2-3-5-16(13)22/h2-5,8,12,17-19H,6-7,26H2,1H3/t12-,17-,18+,19+/m1/s1
InChIKeyKJLBUTKDFBUFCK-WSFKTYETSA-N
XLogP3.34
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.34
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,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 with MolForge

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Related Compounds

(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
(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
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
(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,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
(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
(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
(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
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
(8R,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522786
(8R,8aR)-6-amino-8-(2-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6558666
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H]2CC[C@@H]1C=C1C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is KJLBUTKDFBUFCK-WSFKTYETSA-N. The full InChI is InChI=1S/C21H18BrN5/c1-27-12-6-7-17(27)18-14(8-12)15(9-23)20(26)21(10-24,11-25)19(18)13-4-2-3-5-16(13)22/h2-5,8,12,17-19H,6-7,26H2,1H3/t12-,17-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.31 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98650503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).