dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate

C25H18BrN3O4 — CID 24854236

IUPACdimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2C(C#N)(C#N)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3O4/c1-32-23(30)20-21(16-7-10-17(26)11-8-16)25(13-27,14-28)19-12-9-15-5-3-4-6-18(15)29(19)22(20)24(31)33-2/h3-12,19,21H,1-2H3/t19-,21+/m1/s1
InChIKeyPLCLAAGYOSTJTR-CTNGQTDRSA-N
MW504.34 g/mol
LogP4.08
Rot. Bonds3

About dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate

dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate (PubChem CID 24854236) has the molecular formula C25H18BrN3O4 and a molecular weight of 504.34 g/mol. Its IUPAC name is dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
PubChem CID24854236
Molecular FormulaC25H18BrN3O4
Molecular Weight504.34 g/mol
Exact Mass503.05
IUPAC Namedimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2C(C#N)(C#N)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3O4/c1-32-23(30)20-21(16-7-10-17(26)11-8-16)25(13-27,14-28)19-12-9-15-5-3-4-6-18(15)29(19)22(20)24(31)33-2/h3-12,19,21H,1-2H3/t19-,21+/m1/s1
InChIKeyPLCLAAGYOSTJTR-CTNGQTDRSA-N
XLogP4.08
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 134839912
dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 139222655
Ethyl 7-bromo-1-ethyl-2-phenyl-1,4-dihydroquinoline-3-carboxylate
CID 171920581
Diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493715
4-O-ethyl 1-O,2-O-dimethyl (3R,4S,4aR)-4-cyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 101843355
dimethyl (4aR)-4,4-dicyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
CID 101843357
Dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate
CID 56925848
dimethyl (2R,9aR)-1'-benzyl-5'-bromo-1,1-dicyano-2'-oxospiro[9aH-quinolizine-2,3'-indole]-3,4-dicarboxylate
CID 57521749
dimethyl (2R,9aR)-1'-benzyl-6'-bromo-1,1-dicyano-2'-oxospiro[9aH-quinolizine-2,3'-indole]-3,4-dicarboxylate
CID 57521850
dimethyl (2R,9aR)-1'-benzyl-8-bromo-1,1-dicyano-2'-oxospiro[9aH-quinolizine-2,3'-indole]-3,4-dicarboxylate
CID 57521962
dimethyl (2R,9aR)-1'-benzyl-7-bromo-1,1-dicyano-2'-oxospiro[9aH-quinolizine-2,3'-indole]-3,4-dicarboxylate
CID 57522083
Diethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493714

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate (CID 24854236) is dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2C(C#N)(C#N)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate?
The InChIKey is PLCLAAGYOSTJTR-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H18BrN3O4/c1-32-23(30)20-21(16-7-10-17(26)11-8-16)25(13-27,14-28)19-12-9-15-5-3-4-6-18(15)29(19)22(20)24(31)33-2/h3-12,19,21H,1-2H3/t19-,21+/m1/s1.
What are the key properties of dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate?
dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate has a molecular weight of 504.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate is sourced from PubChem (CID 24854236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).