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

C22H22ClN7 — CID 123442224

IUPACN'-(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
SMILES[H]/N=C(\C/C=N/C1CNC1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H22ClN7/c1-14-27-28-22-6-5-19-21(30(14)22)10-20(18(24)7-8-26-17-11-25-12-17)29(19)13-15-3-2-4-16(23)9-15/h2-6,8-10,17,24-25H,7,11-13H2,1H3/b24-18+,26-8+
InChIKeyRKARQMQRGXKZQX-ISLFPBEASA-N
MW419.92 g/mol
LogP3.49
Rot. Bonds6

About 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

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 (PubChem CID 123442224) has the molecular formula C22H22ClN7 and a molecular weight of 419.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID123442224
Molecular FormulaC22H22ClN7
Molecular Weight419.92 g/mol
Exact Mass419.16
IUPAC NameN'-(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
SMILES[H]/N=C(\C/C=N/C1CNC1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H22ClN7/c1-14-27-28-22-6-5-19-21(30(14)22)10-20(18(24)7-8-26-17-11-25-12-17)29(19)13-15-3-2-4-16(23)9-15/h2-6,8-10,17,24-25H,7,11-13H2,1H3/b24-18+,26-8+
InChIKeyRKARQMQRGXKZQX-ISLFPBEASA-N
XLogP3.49
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
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
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]-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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C/C=N/C1CNC1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is RKARQMQRGXKZQX-ISLFPBEASA-N. The full InChI is InChI=1S/C22H22ClN7/c1-14-27-28-22-6-5-19-21(30(14)22)10-20(18(24)7-8-26-17-11-25-12-17)29(19)13-15-3-2-4-16(23)9-15/h2-6,8-10,17,24-25H,7,11-13H2,1H3/b24-18+,26-8+.
What are the key properties of 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?
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 has a molecular weight of 419.92 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123442224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).