6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C26H28N4O2 — CID 4907722

IUPAC6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCC1CCCCN1C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H28N4O2/c1-3-20-11-7-8-14-28(20)26(32)22-15-21-24(29(22)17-19-9-5-4-6-10-19)27-23-13-12-18(2)16-30(23)25(21)31/h4-6,9-10,12-13,15-16,20H,3,7-8,11,14,17H2,1-2H3
InChIKeyKASOELIDGBBCCD-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.41
Rot. Bonds4

About 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4907722) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4907722
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCC1CCCCN1C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H28N4O2/c1-3-20-11-7-8-14-28(20)26(32)22-15-21-24(29(22)17-19-9-5-4-6-10-19)27-23-13-12-18(2)16-30(23)25(21)31/h4-6,9-10,12-13,15-16,20H,3,7-8,11,14,17H2,1-2H3
InChIKeyKASOELIDGBBCCD-UHFFFAOYSA-N
XLogP4.41
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4903980
6-benzyl-12-methyl-5-(pyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4903860
6-benzyl-N,N,12-trimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4911231
3-benzyl-4-(2-ethylpiperidine-1-carbonyl)-1H-imidazol-2-one
CID 84576543
1-benzyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-1,8-naphthyridin-2-one
CID 7620050
3-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 7620373
6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818893
ethyl 7-benzyl-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 989075
6-benzyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7623123
7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 139582404
3-[(2R)-2-ethylpiperidine-1-carbonyl]-1-[(4-fluorophenyl)methyl]-1,8-naphthyridin-2-one
CID 7620640
6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364796

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4907722) is 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCC1CCCCN1C(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is KASOELIDGBBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-20-11-7-8-14-28(20)26(32)22-15-21-24(29(22)17-19-9-5-4-6-10-19)27-23-13-12-18(2)16-30(23)25(21)31/h4-6,9-10,12-13,15-16,20H,3,7-8,11,14,17H2,1-2H3.
What are the key properties of 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4907722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).