ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H29F3N2O6 — CID 57035881

IUPACethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC)CC1C
InChIInChI=1S/C25H29F3N2O6/c1-6-36-24(32)30-15(2)11-19(18-12-21(33-3)22(34-4)13-20(18)30)29(23(31)35-5)14-16-7-9-17(10-8-16)25(26,27)28/h7-10,12-13,15,19H,6,11,14H2,1-5H3
InChIKeyPNRDCMTWTTWLTB-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.79
Rot. Bonds6

About ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57035881) has the molecular formula C25H29F3N2O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57035881
Molecular FormulaC25H29F3N2O6
Molecular Weight510.51 g/mol
Exact Mass510.20
IUPAC Nameethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC)CC1C
InChIInChI=1S/C25H29F3N2O6/c1-6-36-24(32)30-15(2)11-19(18-12-21(33-3)22(34-4)13-20(18)30)29(23(31)35-5)14-16-7-9-17(10-8-16)25(26,27)28/h7-10,12-13,15,19H,6,11,14H2,1-5H3
InChIKeyPNRDCMTWTTWLTB-UHFFFAOYSA-N
XLogP5.79
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57035881) is ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC)CC1C.
What is the InChIKey of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PNRDCMTWTTWLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O6/c1-6-36-24(32)30-15(2)11-19(18-12-21(33-3)22(34-4)13-20(18)30)29(23(31)35-5)14-16-7-9-17(10-8-16)25(26,27)28/h7-10,12-13,15,19H,6,11,14H2,1-5H3.
What are the key properties of ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 510.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57035881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).