ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C30H31F3N2O6 — CID 53299946

IUPACethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H31F3N2O6/c1-2-39-28(38)29-11-4-3-8-25(29)35(17-20-9-10-23-24(13-20)41-18-40-23)27(37)21(15-29)14-26(36)34-16-19-6-5-7-22(12-19)30(31,32)33/h5-10,12-13,21H,2-4,11,14-18H2,1H3,(H,34,36)/t21-,29+/m1/s1
InChIKeyAVTNIJCHMFDYND-PBBNMVCDSA-N
MW572.58 g/mol
LogP5.11
Rot. Bonds8

About ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299946) has the molecular formula C30H31F3N2O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53299946
Molecular FormulaC30H31F3N2O6
Molecular Weight572.58 g/mol
Exact Mass572.21
IUPAC Nameethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H31F3N2O6/c1-2-39-28(38)29-11-4-3-8-25(29)35(17-20-9-10-23-24(13-20)41-18-40-23)27(37)21(15-29)14-26(36)34-16-19-6-5-7-22(12-19)30(31,32)33/h5-10,12-13,21H,2-4,11,14-18H2,1H3,(H,34,36)/t21-,29+/m1/s1
InChIKeyAVTNIJCHMFDYND-PBBNMVCDSA-N
XLogP5.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

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Related Compounds

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
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)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299957
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300044
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300047
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300239
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
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383952
methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300092
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 42559576

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299946) is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is AVTNIJCHMFDYND-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H31F3N2O6/c1-2-39-28(38)29-11-4-3-8-25(29)35(17-20-9-10-23-24(13-20)41-18-40-23)27(37)21(15-29)14-26(36)34-16-19-6-5-7-22(12-19)30(31,32)33/h5-10,12-13,21H,2-4,11,14-18H2,1H3,(H,34,36)/t21-,29+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 572.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).