[1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C29H30ClN5O5 — CID 118615230

About [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 118615230) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• PubChem CID: 118615230
• Molecular Formula: C29H30ClN5O5
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.19
• IUPAC Name: [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• SMILES: COc1cc(Cl)cc(-n2nc(C(=O)N3CCOCC3(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1
• InChI: InChI=1S/C29H30ClN5O5/c1-29(2)16-39-9-8-34(29)28(36)26-22-15-40-25-14-24(38-5)20(23-6-7-33(3)31-23)13-21(25)27(22)35(32-26)18-10-17(30)11-19(12-18)37-4/h6-7,10-14H,8-9,15-16H2,1-5H3
• InChIKey: AYUVVXSWLIVZIM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 118615230) is [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is COc1cc(Cl)cc(-n2nc(C(=O)N3CCOCC3(C)C)c3c2-c2cc(-c4ccn(C)n4)c(OC)cc2OC3)c1.

What is the InChIKey of [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The InChIKey is AYUVVXSWLIVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O5/c1-29(2)16-39-9-8-34(29)28(36)26-22-15-40-25-14-24(38-5)20(23-6-7-33(3)31-23)13-21(25)27(22)35(32-26)18-10-17(30)11-19(12-18)37-4/h6-7,10-14H,8-9,15-16H2,1-5H3.

What are the key properties of [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

[1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 564.04 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 118615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).