12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H33N5O3 — CID 110227330

IUPAC12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCc2c(nc3cc(C4CCCN4C(=O)C(C)(C)C)[nH]n3c2=O)C1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)20(30)26-11-9-14-16(13-26)24-18-12-15(25-28(18)19(14)29)17-8-7-10-27(17)21(31)23(4,5)6/h12,17,25H,7-11,13H2,1-6H3
InChIKeyMDWYZVPZHFZZDL-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.66
Rot. Bonds1

About 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227330) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227330
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCc2c(nc3cc(C4CCCN4C(=O)C(C)(C)C)[nH]n3c2=O)C1
InChIInChI=1S/C23H33N5O3/c1-22(2,3)20(30)26-11-9-14-16(13-26)24-18-12-15(25-28(18)19(14)29)17-8-7-10-27(17)21(31)23(4,5)6/h12,17,25H,7-11,13H2,1-6H3
InChIKeyMDWYZVPZHFZZDL-UHFFFAOYSA-N
XLogP2.66
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-12-(2,2-dimethylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551821
5-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-12-(2,2-dimethylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227334
11-(cyclopropanecarbonyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227311
11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551728
12-(2,2-dimethylpropanoyl)-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080220
5-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080122
11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549463
12-butanoyl-5-[(2S)-1-[2-[(2R)-oxolan-2-yl]acetyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080517
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
5-[1-(2-methylpropanoyl)piperidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227167
5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549172
5-[1-(cyclohexylmethyl)pyrrolidin-2-yl]-12-(2-methylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227218

Frequently Asked Questions

What is the IUPAC name of 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227330) is 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)(C)C(=O)N1CCc2c(nc3cc(C4CCCN4C(=O)C(C)(C)C)[nH]n3c2=O)C1.
What is the InChIKey of 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MDWYZVPZHFZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-22(2,3)20(30)26-11-9-14-16(13-26)24-18-12-15(25-28(18)19(14)29)17-8-7-10-27(17)21(31)23(4,5)6/h12,17,25H,7-11,13H2,1-6H3.
What are the key properties of 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 427.55 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).