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

C26H32N2O6 — CID 53384023

IUPACmethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
InChIInChI=1S/C26H32N2O6/c1-17-7-8-19(34-17)14-27-22(29)12-18-13-26(24(31)32-4)16-25(2,3)10-9-21(26)28(23(18)30)15-20-6-5-11-33-20/h5-9,11,18H,10,12-16H2,1-4H3,(H,27,29)/t18-,26-/m1/s1
InChIKeyZHUDPTPVTOBOQA-WXTAPIANSA-N
MW468.55 g/mol
LogP4.10
Rot. Bonds7

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

methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53384023) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53384023
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namemethyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
InChIInChI=1S/C26H32N2O6/c1-17-7-8-19(34-17)14-27-22(29)12-18-13-26(24(31)32-4)16-25(2,3)10-9-21(26)28(23(18)30)15-20-6-5-11-33-20/h5-9,11,18H,10,12-16H2,1-4H3,(H,27,29)/t18-,26-/m1/s1
InChIKeyZHUDPTPVTOBOQA-WXTAPIANSA-N
XLogP4.10
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (3S,4aR)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384027
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
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
methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301108
ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300022
methyl (3S,4aR)-6,6-dimethyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384032
ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299966
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383938
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383934
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299956
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
ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53301082

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53384023) is methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)NCc3ccc(C)o3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is ZHUDPTPVTOBOQA-WXTAPIANSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-17-7-8-19(34-17)14-27-22(29)12-18-13-26(24(31)32-4)16-25(2,3)10-9-21(26)28(23(18)30)15-20-6-5-11-33-20/h5-9,11,18H,10,12-16H2,1-4H3,(H,27,29)/t18-,26-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53384023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).