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

C25H29N7O — CID 123337506

IUPAC1-(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
SMILES[H]/N=C(\C/C=N/CCN1CCOCC1)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C25H29N7O/c1-19-28-29-25-8-7-22-24(32(19)25)17-23(31(22)18-20-5-3-2-4-6-20)21(26)9-10-27-11-12-30-13-15-33-16-14-30/h2-8,10,17,26H,9,11-16,18H2,1H3/b26-21+,27-10+
InChIKeyXCFUXBUBVCXHNB-BMGVCPBISA-N
MW443.56 g/mol
LogP3.20
Rot. Bonds8

About 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

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 (PubChem CID 123337506) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123337506
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-(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
SMILES[H]/N=C(\C/C=N/CCN1CCOCC1)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C25H29N7O/c1-19-28-29-25-8-7-22-24(32(19)25)17-23(31(22)18-20-5-3-2-4-6-20)21(26)9-10-27-11-12-30-13-15-33-16-14-30/h2-8,10,17,26H,9,11-16,18H2,1H3/b26-21+,27-10+
InChIKeyXCFUXBUBVCXHNB-BMGVCPBISA-N
XLogP3.20
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C/C=N/CCN1CCOCC1)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is XCFUXBUBVCXHNB-BMGVCPBISA-N. The full InChI is InChI=1S/C25H29N7O/c1-19-28-29-25-8-7-22-24(32(19)25)17-23(31(22)18-20-5-3-2-4-6-20)21(26)9-10-27-11-12-30-13-15-33-16-14-30/h2-8,10,17,26H,9,11-16,18H2,1H3/b26-21+,27-10+.
What are the key properties of 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?
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 has a molecular weight of 443.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123337506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).