methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C37H42N2O4 — CID 53384038

About methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53384038) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• PubChem CID: 53384038
• Molecular Formula: C37H42N2O4
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.31
• IUPAC Name: methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• SMILES: COC(=O)[C@@]12C[C@@H](CC(=O)N3CCC(c4ccccc4)CC3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
• InChI: InChI=1S/C37H42N2O4/c1-36(2)19-16-32-37(25-36,35(42)43-3)23-30(22-33(40)38-20-17-27(18-21-38)26-10-5-4-6-11-26)34(41)39(32)24-29-14-9-13-28-12-7-8-15-31(28)29/h4-16,27,30H,17-25H2,1-3H3/t30-,37-/m1/s1
• InChIKey: NMGFOYVNWHCXHI-JOCIVYRRSA-N
• XLogP: 6.85
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The IUPAC name of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53384038) is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The canonical SMILES for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)N3CCC(c4ccccc4)CC3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2.

What is the InChIKey of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The InChIKey is NMGFOYVNWHCXHI-JOCIVYRRSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-36(2)19-16-32-37(25-36,35(42)43-3)23-30(22-33(40)38-20-17-27(18-21-38)26-10-5-4-6-11-26)34(41)39(32)24-29-14-9-13-28-12-7-8-15-31(28)29/h4-16,27,30H,17-25H2,1-3H3/t30-,37-/m1/s1.

What are the key properties of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 578.75 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53384038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).