5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H24N4O — CID 92579080

IUPAC5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)CCN1CCc2nc3cc(C4CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H24N4O/c1-11(2)5-7-20-8-6-14-13(10-20)17(22)21-16(18-14)9-15(19-21)12-3-4-12/h9,11-12,19H,3-8,10H2,1-2H3
InChIKeyHLMCNKWMXRSSPZ-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.30
Rot. Bonds4

About 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92579080) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92579080
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)CCN1CCc2nc3cc(C4CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H24N4O/c1-11(2)5-7-20-8-6-14-13(10-20)17(22)21-16(18-14)9-15(19-21)12-3-4-12/h9,11-12,19H,3-8,10H2,1-2H3
InChIKeyHLMCNKWMXRSSPZ-UHFFFAOYSA-N
XLogP2.30
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080258
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579350
5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079515
5-[(3S)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585719
5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92587689
5-[1-(2-ethylbutanoyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95849584
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079846
11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98116335
5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227267
11-propan-2-yl-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227266
11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080319
5-[1-(2-methoxyacetyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227083

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92579080) is 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)CCN1CCc2nc3cc(C4CC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is HLMCNKWMXRSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-11(2)5-7-20-8-6-14-13(10-20)17(22)21-16(18-14)9-15(19-21)12-3-4-12/h9,11-12,19H,3-8,10H2,1-2H3.
What are the key properties of 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 300.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92579080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).