5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide

C30H32N4O6 — CID 91285641

IUPAC5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5C(=O)Cc4cccnc4)CCCCC3)cc2c1
InChIInChI=1S/C30H32N4O6/c1-39-21-7-8-24-20(15-21)16-25(40-24)28(37)32-30(10-3-2-4-11-30)29(38)33-13-9-22-27(33)23(35)18-34(22)26(36)14-19-6-5-12-31-17-19/h5-8,12,15-17,22,27H,2-4,9-11,13-14,18H2,1H3,(H,32,37)
InChIKeyFPWWGWGVZZSRPU-UHFFFAOYSA-N
MW544.61 g/mol
LogP2.89
Rot. Bonds6

About 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide

5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 91285641) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID91285641
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5C(=O)Cc4cccnc4)CCCCC3)cc2c1
InChIInChI=1S/C30H32N4O6/c1-39-21-7-8-24-20(15-21)16-25(40-24)28(37)32-30(10-3-2-4-11-30)29(38)33-13-9-22-27(33)23(35)18-34(22)26(36)14-19-6-5-12-31-17-19/h5-8,12,15-17,22,27H,2-4,9-11,13-14,18H2,1H3,(H,32,37)
InChIKeyFPWWGWGVZZSRPU-UHFFFAOYSA-N
XLogP2.89
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 91285641) is 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC3(C(=O)N4CCC5C4C(=O)CN5C(=O)Cc4cccnc4)CCCCC3)cc2c1.
What is the InChIKey of 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is FPWWGWGVZZSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-39-21-7-8-24-20(15-21)16-25(40-24)28(37)32-30(10-3-2-4-11-30)29(38)33-13-9-22-27(33)23(35)18-34(22)26(36)14-19-6-5-12-31-17-19/h5-8,12,15-17,22,27H,2-4,9-11,13-14,18H2,1H3,(H,32,37).
What are the key properties of 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide?
5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 91285641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).