[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C27H29N5O5S — CID 118615584

About [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118615584) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118615584
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3C[C@H](O)[C@H](O)CC3(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C27H29N5O5S/c1-27(2)11-20(33)21(34)12-31(27)26(35)24-18-13-37-23-10-22(36-4)16(19-5-7-30(3)28-19)9-17(23)25(18)32(29-24)15-6-8-38-14-15/h5-10,14,20-21,33-34H,11-13H2,1-4H3/t20-,21+/m1/s1
• InChIKey: MUARVESWQBOCTN-RTWAWAEBSA-N
• XLogP: 3.25
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 118615584) is [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3C[C@H](O)[C@H](O)CC3(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is MUARVESWQBOCTN-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-27(2)11-20(33)21(34)12-31(27)26(35)24-18-13-37-23-10-22(36-4)16(19-5-7-30(3)28-19)9-17(23)25(18)32(29-24)15-6-8-38-14-15/h5-10,14,20-21,33-34H,11-13H2,1-4H3/t20-,21+/m1/s1.

What are the key properties of [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 535.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118615584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).