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

C24H26ClN7O — CID 123147078

IUPAC2-[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
SMILES[H]/N=C(\C/C=N/C1CN(CCO)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C24H26ClN7O/c1-16-28-29-24-6-5-21-23(32(16)24)12-22(31(21)13-17-3-2-4-18(25)11-17)20(26)7-8-27-19-14-30(15-19)9-10-33/h2-6,8,11-12,19,26,33H,7,9-10,13-15H2,1H3/b26-20+,27-8+
InChIKeyBIHQCGYCMGEIHZ-KUXMJURESA-N
MW463.97 g/mol
LogP3.20
Rot. Bonds8

About 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

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 (PubChem CID 123147078) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123147078
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name2-[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
SMILES[H]/N=C(\C/C=N/C1CN(CCO)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1
InChIInChI=1S/C24H26ClN7O/c1-16-28-29-24-6-5-21-23(32(16)24)12-22(31(21)13-17-3-2-4-18(25)11-17)20(26)7-8-27-19-14-30(15-19)9-10-33/h2-6,8,11-12,19,26,33H,7,9-10,13-15H2,1H3/b26-20+,27-8+
InChIKeyBIHQCGYCMGEIHZ-KUXMJURESA-N
XLogP3.20
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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]-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-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-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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C/C=N/C1CN(CCO)C1)c1cc2c(ccc3nnc(C)n32)n1Cc1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is BIHQCGYCMGEIHZ-KUXMJURESA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-16-28-29-24-6-5-21-23(32(16)24)12-22(31(21)13-17-3-2-4-18(25)11-17)20(26)7-8-27-19-14-30(15-19)9-10-33/h2-6,8,11-12,19,26,33H,7,9-10,13-15H2,1H3/b26-20+,27-8+.
What are the key properties of 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?
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 has a molecular weight of 463.97 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123147078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).