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

C21H18N4O2 — CID 3245891

IUPAC5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H18N4O2/c1-23-17(21(27)24-11-9-14-6-2-3-7-15(14)13-24)12-16-19(23)22-18-8-4-5-10-25(18)20(16)26/h2-8,10,12H,9,11,13H2,1H3
InChIKeyMXEYKZCVFLSIEZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.38
Rot. Bonds1

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

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 3245891) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID3245891
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C21H18N4O2/c1-23-17(21(27)24-11-9-14-6-2-3-7-15(14)13-24)12-16-19(23)22-18-8-4-5-10-25(18)20(16)26/h2-8,10,12H,9,11,13H2,1H3
InChIKeyMXEYKZCVFLSIEZ-UHFFFAOYSA-N
XLogP2.38
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-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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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 3245891) is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-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 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is MXEYKZCVFLSIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-23-17(21(27)24-11-9-14-6-2-3-7-15(14)13-24)12-16-19(23)22-18-8-4-5-10-25(18)20(16)26/h2-8,10,12H,9,11,13H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-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 358.40 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-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 3245891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).