(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C27H28N4O4S — CID 87056752

About (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 87056752) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 87056752
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C27H28N4O4S/c1-27(2)16-34-9-8-30(27)26(32)24-21-14-35-23-12-22(33-4)19(17-5-7-29(3)13-17)11-20(23)25(21)31(28-24)18-6-10-36-15-18/h5-7,10-13,15H,8-9,14,16H2,1-4H3
• InChIKey: VCJPCPGSANYKCE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 70.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.76
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-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 87056752) is (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is VCJPCPGSANYKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-27(2)16-34-9-8-30(27)26(32)24-21-14-35-23-12-22(33-4)19(17-5-7-29(3)13-17)11-20(23)25(21)31(28-24)18-6-10-36-15-18/h5-7,10-13,15H,8-9,14,16H2,1-4H3.

What are the key properties of (3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 504.61 g/mol, XLogP of 4.76, 4 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-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 87056752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).