1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide

C20H26N4O5S — CID 68891512

About 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide

1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 68891512) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide
• PubChem CID: 68891512
• Molecular Formula: C20H26N4O5S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2cccnc2)CCCCC1
• InChI: InChI=1S/C20H26N4O5S/c21-18(26)20(7-2-1-3-8-20)19(27)23-10-6-15-17(23)16(25)12-24(15)30(28,29)13-14-5-4-9-22-11-14/h4-5,9,11,15,17H,1-3,6-8,10,12-13H2,(H2,21,26)
• InChIKey: VUPDURHWFDQZPY-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 130.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide (CID 68891512) is 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide is NC(=O)C1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2cccnc2)CCCCC1.

What is the InChIKey of 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide?

The InChIKey is VUPDURHWFDQZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c21-18(26)20(7-2-1-3-8-20)19(27)23-10-6-15-17(23)16(25)12-24(15)30(28,29)13-14-5-4-9-22-11-14/h4-5,9,11,15,17H,1-3,6-8,10,12-13H2,(H2,21,26).

What are the key properties of 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide?

1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 68891512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).