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

C24H33N5O3 — CID 92551821

IUPAC5-[(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
SMILESCC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C4CCCC4)[nH]n3c2=O)C1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)23(32)27-12-10-16-18(14-27)25-20-13-17(26-29(20)22(16)31)19-9-6-11-28(19)21(30)15-7-4-5-8-15/h13,15,19,26H,4-12,14H2,1-3H3/t19-/m0/s1
InChIKeyHULOCHVPUIKQGR-IBGZPJMESA-N
MW439.56 g/mol
LogP2.81
Rot. Bonds2

About 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

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 (PubChem CID 92551821) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID92551821
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name5-[(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
SMILESCC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C4CCCC4)[nH]n3c2=O)C1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)23(32)27-12-10-16-18(14-27)25-20-13-17(26-29(20)22(16)31)19-9-6-11-28(19)21(30)15-7-4-5-8-15/h13,15,19,26H,4-12,14H2,1-3H3/t19-/m0/s1
InChIKeyHULOCHVPUIKQGR-IBGZPJMESA-N
XLogP2.81
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C4CCCC4)[nH]n3c2=O)C1.
What is the InChIKey of 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?
The InChIKey is HULOCHVPUIKQGR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N5O3/c1-24(2,3)23(32)27-12-10-16-18(14-27)25-20-13-17(26-29(20)22(16)31)19-9-6-11-28(19)21(30)15-7-4-5-8-15/h13,15,19,26H,4-12,14H2,1-3H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92551821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).