5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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

C23H30N6O3 — CID 92589026

IUPAC5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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
SMILESCCc1cc(C(=O)N2CCC(c3cc4nc5c(c(=O)n4[nH]3)CN(C(C)C)CC5)CC2)no1
InChIInChI=1S/C23H30N6O3/c1-4-16-11-20(26-32-16)23(31)27-8-5-15(6-9-27)19-12-21-24-18-7-10-28(14(2)3)13-17(18)22(30)29(21)25-19/h11-12,14-15,25H,4-10,13H2,1-3H3
InChIKeyWLSPUPVZMRAPKB-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.36
Rot. Bonds4

About 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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

5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 (PubChem CID 92589026) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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.

Molecular Properties

Compound Name5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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
PubChem CID92589026
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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
SMILESCCc1cc(C(=O)N2CCC(c3cc4nc5c(c(=O)n4[nH]3)CN(C(C)C)CC5)CC2)no1
InChIInChI=1S/C23H30N6O3/c1-4-16-11-20(26-32-16)23(31)27-8-5-15(6-9-27)19-12-21-24-18-7-10-28(14(2)3)13-17(18)22(30)29(21)25-19/h11-12,14-15,25H,4-10,13H2,1-3H3
InChIKeyWLSPUPVZMRAPKB-UHFFFAOYSA-N
XLogP2.36
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 with MolForge

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Related Compounds

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-[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-[2-(2-methylphenyl)acetyl]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 92561935
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-(cyclobutanecarbonyl)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 92579324
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
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-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585770
11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98043041
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
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553025
11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 71298589

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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?
The IUPAC name of 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 92589026) is 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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.
What is the SMILES notation for 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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?
The canonical SMILES for 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 is CCc1cc(C(=O)N2CCC(c3cc4nc5c(c(=O)n4[nH]3)CN(C(C)C)CC5)CC2)no1.
What is the InChIKey of 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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?
The InChIKey is WLSPUPVZMRAPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-4-16-11-20(26-32-16)23(31)27-8-5-15(6-9-27)19-12-21-24-18-7-10-28(14(2)3)13-17(18)22(30)29(21)25-19/h11-12,14-15,25H,4-10,13H2,1-3H3.
What are the key properties of 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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?
5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 has a molecular weight of 438.53 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)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 is sourced from PubChem (CID 92589026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).