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

C23H22N4O2 — CID 4903860

IUPAC6-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
SMILESCc1ccc2nc3c(cc(C(=O)N4CCCC4)n3Cc3ccccc3)c(=O)n2c1
InChIInChI=1S/C23H22N4O2/c1-16-9-10-20-24-21-18(22(28)27(20)14-16)13-19(23(29)25-11-5-6-12-25)26(21)15-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3
InChIKeyPORFXMXPESKIKN-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.24
Rot. Bonds3

About 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

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 (PubChem CID 4903860) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID4903860
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name6-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
SMILESCc1ccc2nc3c(cc(C(=O)N4CCCC4)n3Cc3ccccc3)c(=O)n2c1
InChIInChI=1S/C23H22N4O2/c1-16-9-10-20-24-21-18(22(28)27(20)14-16)13-19(23(29)25-11-5-6-12-25)26(21)15-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3
InChIKeyPORFXMXPESKIKN-UHFFFAOYSA-N
XLogP3.24
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-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
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
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
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
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
N-benzhydryl-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84819004
5-(2,3-dihydroindole-1-carbonyl)-6,12-dimethyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 84818962
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
6-benzyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 146154486
6-benzyl-N-(2-chlorophenyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4903851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc3c(cc(C(=O)N4CCCC4)n3Cc3ccccc3)c(=O)n2c1.
What is the InChIKey of 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?
The InChIKey is PORFXMXPESKIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-9-10-20-24-21-18(22(28)27(20)14-16)13-19(23(29)25-11-5-6-12-25)26(21)15-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 386.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4903860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).