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

C19H22N4O2 — CID 7030377

IUPAC5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1
InChIInChI=1S/C19H22N4O2/c1-12-8-13(2)11-22(10-12)19(25)15-9-14-17(21(15)3)20-16-6-4-5-7-23(16)18(14)24/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13+
InChIKeyQUKSFCKGMCXBBM-BETUJISGSA-N
MW338.41 g/mol
LogP2.30
Rot. Bonds1

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

5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 7030377) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3R,5S)-3,5-dimethylpiperidine-1-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-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID7030377
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1
InChIInChI=1S/C19H22N4O2/c1-12-8-13(2)11-22(10-12)19(25)15-9-14-17(21(15)3)20-16-6-4-5-7-23(16)18(14)24/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13+
InChIKeyQUKSFCKGMCXBBM-BETUJISGSA-N
XLogP2.30
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,5S)-3,5-dimethylpiperidine-1-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-[(3R,5S)-3,5-dimethylpiperidine-1-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-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 7030377) is 5-[(3R,5S)-3,5-dimethylpiperidine-1-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-[(3R,5S)-3,5-dimethylpiperidine-1-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-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is C[C@@H]1C[C@H](C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1.
What is the InChIKey of 5-[(3R,5S)-3,5-dimethylpiperidine-1-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 QUKSFCKGMCXBBM-BETUJISGSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-8-13(2)11-22(10-12)19(25)15-9-14-17(21(15)3)20-16-6-4-5-7-23(16)18(14)24/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13+.
What are the key properties of 5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[(3R,5S)-3,5-dimethylpiperidine-1-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 338.41 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3,5-dimethylpiperidine-1-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 7030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).