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

C31H38N2O5 — CID 53383966

IUPACmethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCC(c4ccccc4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
InChIInChI=1S/C31H38N2O5/c1-30(2)14-11-26-31(21-30,29(36)37-3)19-24(28(35)33(26)20-25-10-7-17-38-25)18-27(34)32-15-12-23(13-16-32)22-8-5-4-6-9-22/h4-11,17,23-24H,12-16,18-21H2,1-3H3/t24-,31-/m1/s1
InChIKeyBBRHZBDPDGWNKW-WBBHLRKXSA-N
MW518.65 g/mol
LogP5.29
Rot. Bonds6

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

methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383966) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383966
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Namemethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCC(c4ccccc4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
InChIInChI=1S/C31H38N2O5/c1-30(2)14-11-26-31(21-30,29(36)37-3)19-24(28(35)33(26)20-25-10-7-17-38-25)18-27(34)32-15-12-23(13-16-32)22-8-5-4-6-9-22/h4-11,17,23-24H,12-16,18-21H2,1-3H3/t24-,31-/m1/s1
InChIKeyBBRHZBDPDGWNKW-WBBHLRKXSA-N
XLogP5.29
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-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)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383966) is methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-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)-1-(furan-2-ylmethyl)-6,6-dimethyl-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)-1-(furan-2-ylmethyl)-6,6-dimethyl-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(Cc3ccco3)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is BBRHZBDPDGWNKW-WBBHLRKXSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-30(2)14-11-26-31(21-30,29(36)37-3)19-24(28(35)33(26)20-25-10-7-17-38-25)18-27(34)32-15-12-23(13-16-32)22-8-5-4-6-9-22/h4-11,17,23-24H,12-16,18-21H2,1-3H3/t24-,31-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).