3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H22N4O4 — CID 98232979

IUPAC3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(NC[C@@H](c2ccco2)N2CCOCC2)c1=O
InChIInChI=1S/C20H22N4O4/c25-19-17(22-12-14-4-1-2-6-21-14)18(20(19)26)23-13-15(16-5-3-9-28-16)24-7-10-27-11-8-24/h1-6,9,15,22-23H,7-8,10-13H2/t15-/m0/s1
InChIKeyQIQISJNWJKNBKJ-HNNXBMFYSA-N
MW382.42 g/mol
LogP1.37
Rot. Bonds8

About 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 98232979) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID98232979
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(NC[C@@H](c2ccco2)N2CCOCC2)c1=O
InChIInChI=1S/C20H22N4O4/c25-19-17(22-12-14-4-1-2-6-21-14)18(20(19)26)23-13-15(16-5-3-9-28-16)24-7-10-27-11-8-24/h1-6,9,15,22-23H,7-8,10-13H2/t15-/m0/s1
InChIKeyQIQISJNWJKNBKJ-HNNXBMFYSA-N
XLogP1.37
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-[2-(dimethylamino)ethylamino]-4-[[2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 53369664
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 41234298
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969958
N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 138988685
N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]methanesulfonamide
CID 7243445
N-benzyl-N'-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 7217143
N-(furan-2-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 7217319
N'-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 92680787
4-methyl-2-morpholin-4-yl-N-(pyridin-2-ylmethyl)pentan-1-amine
CID 43205332
N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]butanamide
CID 26819488
ethyl N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]carbamate
CID 112502966
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 7217373

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 98232979) is 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(NC[C@@H](c2ccco2)N2CCOCC2)c1=O.
What is the InChIKey of 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QIQISJNWJKNBKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19-17(22-12-14-4-1-2-6-21-14)18(20(19)26)23-13-15(16-5-3-9-28-16)24-7-10-27-11-8-24/h1-6,9,15,22-23H,7-8,10-13H2/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 382.42 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).