morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

C24H30N4O5S — CID 66580749

IUPACmorpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn([C@@H]2CCN(C3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C24H30N4O5S/c29-24(26-9-13-33-14-10-26)22-20-16-34(30,31)21-4-2-1-3-19(21)23(20)28(25-22)18-5-8-27(15-18)17-6-11-32-12-7-17/h1-4,17-18H,5-16H2/t18-/m1/s1
InChIKeyUDDJJHILDQDTBM-GOSISDBHSA-N
MW486.59 g/mol
LogP1.74
Rot. Bonds3

About morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 66580749) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID66580749
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Namemorpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn([C@@H]2CCN(C3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C24H30N4O5S/c29-24(26-9-13-33-14-10-26)22-20-16-34(30,31)21-4-2-1-3-19(21)23(20)28(25-22)18-5-8-27(15-18)17-6-11-32-12-7-17/h1-4,17-18H,5-16H2/t18-/m1/s1
InChIKeyUDDJJHILDQDTBM-GOSISDBHSA-N
XLogP1.74
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (CID 66580749) is morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is O=C(c1nn([C@@H]2CCN(C3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is UDDJJHILDQDTBM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4O5S/c29-24(26-9-13-33-14-10-26)22-20-16-34(30,31)21-4-2-1-3-19(21)23(20)28(25-22)18-5-8-27(15-18)17-6-11-32-12-7-17/h1-4,17-18H,5-16H2/t18-/m1/s1.
What are the key properties of morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 486.59 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 66580749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).