5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

C17H14N4O2 — CID 118159471

IUPAC5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESCc1nnc2ccc3c(cc(C(=O)O)n3Cc3ccccc3)n12
InChIInChI=1S/C17H14N4O2/c1-11-18-19-16-8-7-13-14(21(11)16)9-15(17(22)23)20(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyILFYIOOHZWRDTL-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.74
Rot. Bonds3

About 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (PubChem CID 118159471) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
PubChem CID118159471
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESCc1nnc2ccc3c(cc(C(=O)O)n3Cc3ccccc3)n12
InChIInChI=1S/C17H14N4O2/c1-11-18-19-16-8-7-13-14(21(11)16)9-15(17(22)23)20(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyILFYIOOHZWRDTL-UHFFFAOYSA-N
XLogP2.74
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzyl-12-methyl-N-(2-methylpropyl)-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 118159513
[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,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-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 118159609
1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118159831
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-(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
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
[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine
CID 118188894

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The IUPAC name of 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (CID 118159471) is 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The canonical SMILES for 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is Cc1nnc2ccc3c(cc(C(=O)O)n3Cc3ccccc3)n12.
What is the InChIKey of 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The InChIKey is ILFYIOOHZWRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-18-19-16-8-7-13-14(21(11)16)9-15(17(22)23)20(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is sourced from PubChem (CID 118159471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).