1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine

C23H24ClN7O2S — CID 123534769

IUPAC1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine
SMILES[H]/N=C(\C/C=N/C1CN(S(C)(=O)=O)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClN7O2S/c1-15-27-28-23-7-6-20-22(31(15)23)11-21(30(20)12-16-4-3-5-17(24)10-16)19(25)8-9-26-18-13-29(14-18)34(2,32)33/h3-7,9-11,18,25H,8,12-14H2,1-2H3/b25-19+,26-9+
InChIKeyRYFDMIPKYLLGFV-XMQQPJPWSA-N
MW498.01 g/mol
LogP3.17
Rot. Bonds7

About 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine

1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine (PubChem CID 123534769) has the molecular formula C23H24ClN7O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine.

Molecular Properties

Compound Name1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine
PubChem CID123534769
Molecular FormulaC23H24ClN7O2S
Molecular Weight498.01 g/mol
Exact Mass497.14
IUPAC Name1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine
SMILES[H]/N=C(\C/C=N/C1CN(S(C)(=O)=O)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClN7O2S/c1-15-27-28-23-7-6-20-22(31(15)23)11-21(30(20)12-16-4-3-5-17(24)10-16)19(25)8-9-26-18-13-29(14-18)34(2,32)33/h3-7,9-11,18,25H,8,12-14H2,1-2H3/b25-19+,26-9+
InChIKeyRYFDMIPKYLLGFV-XMQQPJPWSA-N
XLogP3.17
TPSA108.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine with MolForge

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Related Compounds

2-[3-[[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanol
CID 123147078
N'-(azetidin-3-yl)-1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]propane-1,3-diimine
CID 123442224
1-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-N'-(2-morpholin-4-ylethyl)propane-1,3-diimine
CID 123337506
[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
CID 118159450
N-(azetidin-3-ylmethyl)-5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159758
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118159850
5-[(3-chlorophenyl)methyl]-12-methyl-N-(2-morpholin-4-ylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159696
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 118159437
3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 118159562
N,12-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159586
5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118159926

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine?
The IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine (CID 123534769) is 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine.
What is the SMILES notation for 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine?
The canonical SMILES for 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine is [H]/N=C(\C/C=N/C1CN(S(C)(=O)=O)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine?
The InChIKey is RYFDMIPKYLLGFV-XMQQPJPWSA-N. The full InChI is InChI=1S/C23H24ClN7O2S/c1-15-27-28-23-7-6-20-22(31(15)23)11-21(30(20)12-16-4-3-5-17(24)10-16)19(25)8-9-26-18-13-29(14-18)34(2,32)33/h3-7,9-11,18,25H,8,12-14H2,1-2H3/b25-19+,26-9+.
What are the key properties of 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine?
1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine has a molecular weight of 498.01 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine is sourced from PubChem (CID 123534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).