(3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone

C33H38N6O2S — CID 144767128

About (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone

(3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone (PubChem CID 144767128) has the molecular formula C33H38N6O2S and a molecular weight of 582.77 g/mol. Its IUPAC name is (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone.

Molecular Properties

• Compound Name: (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone
• PubChem CID: 144767128
• Molecular Formula: C33H38N6O2S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.28
• IUPAC Name: (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone
• SMILES: C=Cc1cc2c(cc1-c1cnn(CCN3CCCC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CC2
• InChI: InChI=1S/C33H38N6O2S/c1-4-23-17-24-7-8-27-30(32(40)38-14-15-41-22-33(38,2)3)35-39(26-9-16-42-21-26)31(27)29(24)18-28(23)25-19-34-37(20-25)13-12-36-10-5-6-11-36/h4,9,16-21H,1,5-8,10-15,22H2,2-3H3
• InChIKey: KKWZZJGFZMOLDA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone?

The IUPAC name of (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone (CID 144767128) is (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone.

What is the SMILES notation for (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone?

The canonical SMILES for (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone is C=Cc1cc2c(cc1-c1cnn(CCN3CCCC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CC2.

What is the InChIKey of (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone?

The InChIKey is KKWZZJGFZMOLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2S/c1-4-23-17-24-7-8-27-30(32(40)38-14-15-41-22-33(38,2)3)35-39(26-9-16-42-21-26)31(27)29(24)18-28(23)25-19-34-37(20-25)13-12-36-10-5-6-11-36/h4,9,16-21H,1,5-8,10-15,22H2,2-3H3.

What are the key properties of (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone?

(3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone has a molecular weight of 582.77 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylmorpholin-4-yl)-[7-ethenyl-8-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]methanone is sourced from PubChem (CID 144767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).