propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C29H32F9N7O2 — CID 11592782

IUPACpropan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H32F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,8-9,14-15,39H2,1-3H3/t21-,24+/m1/s1
InChIKeyQTJSXYMYYXOIKD-QPPBQGQZSA-N
MW681.60 g/mol
LogP7.36
Rot. Bonds9

About propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11592782) has the molecular formula C29H32F9N7O2 and a molecular weight of 681.60 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11592782
Molecular FormulaC29H32F9N7O2
Molecular Weight681.60 g/mol
Exact Mass681.25
IUPAC Namepropan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H32F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,8-9,14-15,39H2,1-3H3/t21-,24+/m1/s1
InChIKeyQTJSXYMYYXOIKD-QPPBQGQZSA-N
XLogP7.36
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830511
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11686285
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830529
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11614476
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-tert-butyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11657642
propan-2-yl (2S,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11556603
propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830536
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830538
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11490335
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 11577992
propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86613805
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87781563

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11592782) is propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QTJSXYMYYXOIKD-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H32F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,8-9,14-15,39H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 681.60 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11592782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).