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

C24H30N6O2 — CID 98080220

About 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

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 (PubChem CID 98080220) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98080220
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: 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
• SMILES: CC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4Cc4ccccn4)[nH]n3c2=O)C1
• InChI: InChI=1S/C24H30N6O2/c1-24(2,3)23(32)29-12-9-17-19(15-29)26-21-13-18(27-30(21)22(17)31)20-8-6-11-28(20)14-16-7-4-5-10-25-16/h4-5,7,10,13,20,27H,6,8-9,11-12,14-15H2,1-3H3/t20-/m0/s1
• InChIKey: LWZYYJNHSCXQTC-FQEVSTJZSA-N
• XLogP: 2.69
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4Cc4ccccn4)[nH]n3c2=O)C1.

What is the InChIKey of 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?

The InChIKey is LWZYYJNHSCXQTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-24(2,3)23(32)29-12-9-17-19(15-29)26-21-13-18(27-30(21)22(17)31)20-8-6-11-28(20)14-16-7-4-5-10-25-16/h4-5,7,10,13,20,27H,6,8-9,11-12,14-15H2,1-3H3/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 434.54 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98080220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).