3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide

C29H39N3O5S — CID 89237901

About 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide

3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide (PubChem CID 89237901) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 89237901
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide
• SMILES: C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(NC(=O)CCC45CC6CC(CC(C6)C4)C5)cc3)CC2O1
• InChI: InChI=1S/C29H39N3O5S/c1-2-26(33)31-28-14-22-8-10-32(18-25(22)37-28)38(35,36)24-5-3-23(4-6-24)30-27(34)7-9-29-15-19-11-20(16-29)13-21(12-19)17-29/h2-6,19-22,25,28H,1,7-18H2,(H,30,34)(H,31,33)
• InChIKey: XVYAYDSAEVBJPF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide?

The IUPAC name of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide (CID 89237901) is 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide.

What is the SMILES notation for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide?

The canonical SMILES for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide is C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(NC(=O)CCC45CC6CC(CC(C6)C4)C5)cc3)CC2O1.

What is the InChIKey of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide?

The InChIKey is XVYAYDSAEVBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-2-26(33)31-28-14-22-8-10-32(18-25(22)37-28)38(35,36)24-5-3-23(4-6-24)30-27(34)7-9-29-15-19-11-20(16-29)13-21(12-19)17-29/h2-6,19-22,25,28H,1,7-18H2,(H,30,34)(H,31,33).

What are the key properties of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide?

3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide has a molecular weight of 541.71 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 89237901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).