6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C22H22N4O2 — CID 3659394

IUPAC6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C22H22N4O2/c1-15(11-12-16-8-4-3-5-9-16)23-21(27)18-14-17-20(25(18)2)24-19-10-6-7-13-26(19)22(17)28/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)
InChIKeyPVTPEQPVBWPZRL-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.94
Rot. Bonds5

About 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3659394) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3659394
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C22H22N4O2/c1-15(11-12-16-8-4-3-5-9-16)23-21(27)18-14-17-20(25(18)2)24-19-10-6-7-13-26(19)22(17)28/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)
InChIKeyPVTPEQPVBWPZRL-UHFFFAOYSA-N
XLogP2.94
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Related Compounds

6,10-dimethyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3604023
6-methyl-N-(2-methylpropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852292
6-methyl-N-methylsulfonyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 146154460
N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 984704
N-(3-methoxypropyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4189020
N-(4-fluorophenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3670742
N-cyclohexyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4524648
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
N-(2-ethoxyphenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3671146
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 8003951
1-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 43995808
6-methyl-N-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 7030389

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3659394) is 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CC(CCc1ccccc1)NC(=O)c1cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is PVTPEQPVBWPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(11-12-16-8-4-3-5-9-16)23-21(27)18-14-17-20(25(18)2)24-19-10-6-7-13-26(19)22(17)28/h3-10,13-15H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3659394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).