methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C29H35N3O7 — CID 71501160

About methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 71501160) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• PubChem CID: 71501160
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
• InChI: InChI=1S/C29H35N3O7/c1-28(2)9-8-23-29(19-28,27(36)37-3)17-20(25(34)32(23)18-21-6-4-14-38-21)16-24(33)30-10-12-31(13-11-30)26(35)22-7-5-15-39-22/h4-8,14-15,20H,9-13,16-19H2,1-3H3/t20-,29+/m0/s1
• InChIKey: IZXPNNCYFGOGHU-AFJIDDCJSA-N
• XLogP: 3.46
• TPSA: 113.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The IUPAC name of methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 71501160) is methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

What is the SMILES notation for methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The canonical SMILES for methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2.

What is the InChIKey of methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The InChIKey is IZXPNNCYFGOGHU-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-28(2)9-8-23-29(19-28,27(36)37-3)17-20(25(34)32(23)18-21-6-4-14-38-21)16-24(33)30-10-12-31(13-11-30)26(35)22-7-5-15-39-22/h4-8,14-15,20H,9-13,16-19H2,1-3H3/t20-,29+/m0/s1.

What are the key properties of methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 71501160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).