[7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C26H34N4O6S — CID 66581176

About [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66581176) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 66581176
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn([C@H]3CCCN(CC4CCOC4)C3)c1-2
• InChI: InChI=1S/C26H34N4O6S/c1-34-20-4-5-21-23(13-20)37(32,33)17-22-24(26(31)29-8-11-35-12-9-29)27-30(25(21)22)19-3-2-7-28(15-19)14-18-6-10-36-16-18/h4-5,13,18-19H,2-3,6-12,14-17H2,1H3/t18?,19-/m0/s1
• InChIKey: DZJGDNZVUPCXPX-GGYWPGCISA-N
• XLogP: 1.99
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66581176) is [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn([C@H]3CCCN(CC4CCOC4)C3)c1-2.

What is the InChIKey of [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is DZJGDNZVUPCXPX-GGYWPGCISA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-34-20-4-5-21-23(13-20)37(32,33)17-22-24(26(31)29-8-11-35-12-9-29)27-30(25(21)22)19-3-2-7-28(15-19)14-18-6-10-36-16-18/h4-5,13,18-19H,2-3,6-12,14-17H2,1H3/t18?,19-/m0/s1.

What are the key properties of [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 530.65 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methoxy-5,5-dioxo-1-[(3S)-1-(oxolan-3-ylmethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66581176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).