4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide

C30H36N4O4 — CID 68892112

IUPAC4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(C(=O)N3CCC4C3C(=O)CN4C(=O)c3ccccn3)CCCCC2)cc1
InChIInChI=1S/C30H36N4O4/c1-29(2,3)21-12-10-20(11-13-21)26(36)32-30(15-6-4-7-16-30)28(38)33-18-14-23-25(33)24(35)19-34(23)27(37)22-9-5-8-17-31-22/h5,8-13,17,23,25H,4,6-7,14-16,18-19H2,1-3H3,(H,32,36)
InChIKeyOVNKDXSXJDKFEA-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.51
Rot. Bonds4

About 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide

4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68892112) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide
PubChem CID68892112
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(C(=O)N3CCC4C3C(=O)CN4C(=O)c3ccccn3)CCCCC2)cc1
InChIInChI=1S/C30H36N4O4/c1-29(2,3)21-12-10-20(11-13-21)26(36)32-30(15-6-4-7-16-30)28(38)33-18-14-23-25(33)24(35)19-34(23)27(37)22-9-5-8-17-31-22/h5,8-13,17,23,25H,4,6-7,14-16,18-19H2,1-3H3,(H,32,36)
InChIKeyOVNKDXSXJDKFEA-UHFFFAOYSA-N
XLogP3.51
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide (CID 68892112) is 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide is CC(C)(C)c1ccc(C(=O)NC2(C(=O)N3CCC4C3C(=O)CN4C(=O)c3ccccn3)CCCCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is OVNKDXSXJDKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-29(2,3)21-12-10-20(11-13-21)26(36)32-30(15-6-4-7-16-30)28(38)33-18-14-23-25(33)24(35)19-34(23)27(37)22-9-5-8-17-31-22/h5,8-13,17,23,25H,4,6-7,14-16,18-19H2,1-3H3,(H,32,36).
What are the key properties of 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide?
4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 516.64 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).