tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate

C26H34N4O7S — CID 66580814

IUPACtert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c1-2
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(32)29-9-5-6-17(15-29)30-23-19-8-7-18(35-4)14-21(19)38(33,34)16-20(23)22(27-30)24(31)28-10-12-36-13-11-28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3
InChIKeyBIHYJCIHLAJIAS-UHFFFAOYSA-N
MW546.65 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66580814) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66580814
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Nametert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c1-2
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(32)29-9-5-6-17(15-29)30-23-19-8-7-18(35-4)14-21(19)38(33,34)16-20(23)22(27-30)24(31)28-10-12-36-13-11-28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3
InChIKeyBIHYJCIHLAJIAS-UHFFFAOYSA-N
XLogP2.89
TPSA120.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate (CID 66580814) is tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c1-2.
What is the InChIKey of tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BIHYJCIHLAJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-26(2,3)37-25(32)29-9-5-6-17(15-29)30-23-19-8-7-18(35-4)14-21(19)38(33,34)16-20(23)22(27-30)24(31)28-10-12-36-13-11-28/h7-8,14,17H,5-6,9-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66580814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).