methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C29H28ClNO2 — CID 139890055

IUPACmethyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1C1(c3cccc(Cl)c3)CCC2c2ccccc21
InChIInChI=1S/C29H28ClNO2/c1-33-27(32)29-19-31(17-20-8-3-2-4-9-20)18-26(29)28(21-10-7-11-22(30)16-21)15-14-25(29)23-12-5-6-13-24(23)28/h2-13,16,25-26H,14-15,17-19H2,1H3
InChIKeyHEKOXOJKSFSNGT-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.81
Rot. Bonds4

About methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139890055) has the molecular formula C29H28ClNO2 and a molecular weight of 458.00 g/mol. Its IUPAC name is methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
PubChem CID139890055
Molecular FormulaC29H28ClNO2
Molecular Weight458.00 g/mol
Exact Mass457.18
IUPAC Namemethyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1C1(c3cccc(Cl)c3)CCC2c2ccccc21
InChIInChI=1S/C29H28ClNO2/c1-33-27(32)29-19-31(17-20-8-3-2-4-9-20)18-26(29)28(21-10-7-11-22(30)16-21)15-14-25(29)23-12-5-6-13-24(23)28/h2-13,16,25-26H,14-15,17-19H2,1H3
InChIKeyHEKOXOJKSFSNGT-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate with MolForge

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Related Compounds

methyl 11-benzyl-1-(4-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890037
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate
CID 139811261
methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139941647
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(1R,8R,9R,13R)-N-methoxy-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
CID 10505435
tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
CID 168835329
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 10643438
2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
CID 56998088
bis(10-benzyl-5-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-1-yl) oxalate;hydrate
CID 70374569

Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139890055) is methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is COC(=O)C12CN(Cc3ccccc3)CC1C1(c3cccc(Cl)c3)CCC2c2ccccc21.
What is the InChIKey of methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The InChIKey is HEKOXOJKSFSNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO2/c1-33-27(32)29-19-31(17-20-8-3-2-4-9-20)18-26(29)28(21-10-7-11-22(30)16-21)15-14-25(29)23-12-5-6-13-24(23)28/h2-13,16,25-26H,14-15,17-19H2,1H3.
What are the key properties of methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139890055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).