2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide

C29H34ClN5O5 — CID 142811986

About 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide

2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide (PubChem CID 142811986) has the molecular formula C29H34ClN5O5 and a molecular weight of 568.07 g/mol. Its IUPAC name is 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide
• PubChem CID: 142811986
• Molecular Formula: C29H34ClN5O5
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide
• SMILES: CN(C)C(=O)C1=CCC2(C)C(=C1)OC(C(=O)Nc1ccc(Cl)cn1)=C2NC(=O)C1CCC(N2CCCC2=O)CC1
• InChI: InChI=1S/C29H34ClN5O5/c1-29-13-12-18(28(39)34(2)3)15-21(29)40-24(27(38)32-22-11-8-19(30)16-31-22)25(29)33-26(37)17-6-9-20(10-7-17)35-14-4-5-23(35)36/h8,11-12,15-17,20H,4-7,9-10,13-14H2,1-3H3,(H,33,37)(H,31,32,38)
• InChIKey: RIBFWYHNHOSWGA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide?

The IUPAC name of 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide (CID 142811986) is 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide.

What is the SMILES notation for 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide?

The canonical SMILES for 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide is CN(C)C(=O)C1=CCC2(C)C(=C1)OC(C(=O)Nc1ccc(Cl)cn1)=C2NC(=O)C1CCC(N2CCCC2=O)CC1.

What is the InChIKey of 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide?

The InChIKey is RIBFWYHNHOSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5/c1-29-13-12-18(28(39)34(2)3)15-21(29)40-24(27(38)32-22-11-8-19(30)16-31-22)25(29)33-26(37)17-6-9-20(10-7-17)35-14-4-5-23(35)36/h8,11-12,15-17,20H,4-7,9-10,13-14H2,1-3H3,(H,33,37)(H,31,32,38).

What are the key properties of 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide?

2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide has a molecular weight of 568.07 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-chloro-2-pyridinyl)-6-N,6-N,3a-trimethyl-3-[[4-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]amino]-4H-1-benzofuran-2,6-dicarboxamide is sourced from PubChem (CID 142811986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).