1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone

C25H29ClN6O — CID 123806688

IUPAC1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone
SMILES[H]/N=C(\C/C=N/C1CN(C(C)=O)C1)c1cc2c(ccc3cnc(C)n32)n1CCC=C(Cl)C=CC
InChIInChI=1S/C25H29ClN6O/c1-4-6-19(26)7-5-12-31-23-9-8-21-14-29-17(2)32(21)25(23)13-24(31)22(27)10-11-28-20-15-30(16-20)18(3)33/h4,6-9,11,13-14,20,27H,5,10,12,15-16H2,1-3H3/b6-4?,19-7?,27-22+,28-11+
InChIKeyJPCMHECKDOTICE-QGLRSUMLSA-N
MW465.00 g/mol
LogP4.75
Rot. Bonds8

About 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone

1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone (PubChem CID 123806688) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone
PubChem CID123806688
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC Name1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone
SMILES[H]/N=C(\C/C=N/C1CN(C(C)=O)C1)c1cc2c(ccc3cnc(C)n32)n1CCC=C(Cl)C=CC
InChIInChI=1S/C25H29ClN6O/c1-4-6-19(26)7-5-12-31-23-9-8-21-14-29-17(2)32(21)25(23)13-24(31)22(27)10-11-28-20-15-30(16-20)18(3)33/h4,6-9,11,13-14,20,27H,5,10,12,15-16H2,1-3H3/b6-4?,19-7?,27-22+,28-11+
InChIKeyJPCMHECKDOTICE-QGLRSUMLSA-N
XLogP4.75
TPSA78.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone (CID 123806688) is 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone is [H]/N=C(\C/C=N/C1CN(C(C)=O)C1)c1cc2c(ccc3cnc(C)n32)n1CCC=C(Cl)C=CC.
What is the InChIKey of 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone?
The InChIKey is JPCMHECKDOTICE-QGLRSUMLSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-4-6-19(26)7-5-12-31-23-9-8-21-14-29-17(2)32(21)25(23)13-24(31)22(27)10-11-28-20-15-30(16-20)18(3)33/h4,6-9,11,13-14,20,27H,5,10,12,15-16H2,1-3H3/b6-4?,19-7?,27-22+,28-11+.
What are the key properties of 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone?
1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone has a molecular weight of 465.00 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[5-(4-chlorohepta-3,5-dienyl)-12-methyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 123806688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).