2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione

C26H36N4O6S — CID 68891330

IUPAC2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione
SMILESO=C1CN(S(=O)(=O)c2ccccn2)C2CCN(C(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C12
InChIInChI=1S/C26H36N4O6S/c31-22-18-30(37(34,35)23-8-4-5-10-27-23)21-9-11-29(25(21)22)26(33)20(16-19-6-2-1-3-7-19)17-24(32)28-12-14-36-15-13-28/h4-5,8,10,19-21,25H,1-3,6-7,9,11-18H2
InChIKeyKMYKKEGWRSJTMH-UHFFFAOYSA-N
MW532.66 g/mol
LogP1.46
Rot. Bonds7

About 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione

2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione (PubChem CID 68891330) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione
PubChem CID68891330
Molecular FormulaC26H36N4O6S
Molecular Weight532.66 g/mol
Exact Mass532.24
IUPAC Name2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione
SMILESO=C1CN(S(=O)(=O)c2ccccn2)C2CCN(C(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C12
InChIInChI=1S/C26H36N4O6S/c31-22-18-30(37(34,35)23-8-4-5-10-27-23)21-9-11-29(25(21)22)26(33)20(16-19-6-2-1-3-7-19)17-24(32)28-12-14-36-15-13-28/h4-5,8,10,19-21,25H,1-3,6-7,9,11-18H2
InChIKeyKMYKKEGWRSJTMH-UHFFFAOYSA-N
XLogP1.46
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione?
The IUPAC name of 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione (CID 68891330) is 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione?
The canonical SMILES for 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione is O=C1CN(S(=O)(=O)c2ccccn2)C2CCN(C(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C12.
What is the InChIKey of 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione?
The InChIKey is KMYKKEGWRSJTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c31-22-18-30(37(34,35)23-8-4-5-10-27-23)21-9-11-29(25(21)22)26(33)20(16-19-6-2-1-3-7-19)17-24(32)28-12-14-36-15-13-28/h4-5,8,10,19-21,25H,1-3,6-7,9,11-18H2.
What are the key properties of 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione?
2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione has a molecular weight of 532.66 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)butane-1,4-dione is sourced from PubChem (CID 68891330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).