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

C27H37N3O7 — CID 53384027

IUPACmethyl (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
SMILESCCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccco3)C2=O)CC1
InChIInChI=1S/C27H37N3O7/c1-5-36-25(34)29-12-10-28(11-13-29)22(31)15-19-16-27(24(33)35-4)18-26(2,3)9-8-21(27)30(23(19)32)17-20-7-6-14-37-20/h6-8,14,19H,5,9-13,15-18H2,1-4H3/t19-,27-/m1/s1
InChIKeyQHJLBTYJNXEADO-XHCCPWGMSA-N
MW515.61 g/mol
LogP3.18
Rot. Bonds6

About 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

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 (PubChem CID 53384027) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID53384027
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Namemethyl (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
SMILESCCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccco3)C2=O)CC1
InChIInChI=1S/C27H37N3O7/c1-5-36-25(34)29-12-10-28(11-13-29)22(31)15-19-16-27(24(33)35-4)18-26(2,3)9-8-21(27)30(23(19)32)17-20-7-6-14-37-20/h6-8,14,19H,5,9-13,15-18H2,1-4H3/t19-,27-/m1/s1
InChIKeyQHJLBTYJNXEADO-XHCCPWGMSA-N
XLogP3.18
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccco3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is QHJLBTYJNXEADO-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-5-36-25(34)29-12-10-28(11-13-29)22(31)15-19-16-27(24(33)35-4)18-26(2,3)9-8-21(27)30(23(19)32)17-20-7-6-14-37-20/h6-8,14,19H,5,9-13,15-18H2,1-4H3/t19-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.61 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53384027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).