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

C31H40N2O4 — CID 53384032

IUPACmethyl (3S,4aR)-6,6-dimethyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C31H40N2O4/c1-21(2)14-16-32-27(34)17-24-18-31(29(36)37-5)20-30(3,4)15-13-26(31)33(28(24)35)19-23-11-8-10-22-9-6-7-12-25(22)23/h6-13,21,24H,14-20H2,1-5H3,(H,32,34)/t24-,31-/m1/s1
InChIKeyAZCZKSFDMOVPOU-WBBHLRKXSA-N
MW504.67 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 53384032) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3S,4aR)-6,6-dimethyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53384032
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Namemethyl (3S,4aR)-6,6-dimethyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C31H40N2O4/c1-21(2)14-16-32-27(34)17-24-18-31(29(36)37-5)20-30(3,4)15-13-26(31)33(28(24)35)19-23-11-8-10-22-9-6-7-12-25(22)23/h6-13,21,24H,14-20H2,1-5H3,(H,32,34)/t24-,31-/m1/s1
InChIKeyAZCZKSFDMOVPOU-WBBHLRKXSA-N
XLogP5.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,4aS)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301051
methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301055
2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
CID 71500634
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301047
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300265
methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71499577
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301045
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300294
methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71499579
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,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is AZCZKSFDMOVPOU-WBBHLRKXSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-21(2)14-16-32-27(34)17-24-18-31(29(36)37-5)20-30(3,4)15-13-26(31)33(28(24)35)19-23-11-8-10-22-9-6-7-12-25(22)23/h6-13,21,24H,14-20H2,1-5H3,(H,32,34)/t24-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.67 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53384032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).