4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide

C28H30N4O5S — CID 89238291

About 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide

4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide (PubChem CID 89238291) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide
• PubChem CID: 89238291
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide
• SMILES: C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc5cccnc5c4)cc3)CC2O1
• InChI: InChI=1S/C28H30N4O5S/c1-2-26(33)31-27-17-22-12-15-32(18-25(22)37-27)38(35,36)23-9-7-21(8-10-23)28(34)30-14-11-19-5-6-20-4-3-13-29-24(20)16-19/h2-10,13,16,22,25,27H,1,11-12,14-15,17-18H2,(H,30,34)(H,31,33)
• InChIKey: FQPVSODECFSIRX-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide?

The IUPAC name of 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide (CID 89238291) is 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide.

What is the SMILES notation for 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide?

The canonical SMILES for 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide is C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc5cccnc5c4)cc3)CC2O1.

What is the InChIKey of 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide?

The InChIKey is FQPVSODECFSIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-2-26(33)31-27-17-22-12-15-32(18-25(22)37-27)38(35,36)23-9-7-21(8-10-23)28(34)30-14-11-19-5-6-20-4-3-13-29-24(20)16-19/h2-10,13,16,22,25,27H,1,11-12,14-15,17-18H2,(H,30,34)(H,31,33).

What are the key properties of 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide?

4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide has a molecular weight of 534.64 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide is sourced from PubChem (CID 89238291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).