methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C28H33N3O7 — CID 53301118

About methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301118) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53301118
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2
• InChI: InChI=1S/C28H33N3O7/c1-36-27(35)28-10-4-2-3-9-23(28)31(19-21-7-5-15-37-21)25(33)20(18-28)17-24(32)29-11-13-30(14-12-29)26(34)22-8-6-16-38-22/h5-9,15-16,20H,2-4,10-14,17-19H2,1H3/t20-,28+/m1/s1
• InChIKey: ZPXMNRMWTMGUQM-NGOKVRLYSA-N
• XLogP: 3.21
• TPSA: 113.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301118) is methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2.

What is the InChIKey of methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The InChIKey is ZPXMNRMWTMGUQM-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-36-27(35)28-10-4-2-3-9-23(28)31(19-21-7-5-15-37-21)25(33)20(18-28)17-24(32)29-11-13-30(14-12-29)26(34)22-8-6-16-38-22/h5-9,15-16,20H,2-4,10-14,17-19H2,1H3/t20-,28+/m1/s1.

What are the key properties of methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).