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

C29H35F6N7O2 — CID 59830511

IUPACpropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H35F6N7O2/c1-5-22-15-25(23-11-18(4)7-8-24(23)42(22)27(43)44-17(2)3)40(26-37-39-41(38-26)10-6-9-36)16-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-8,11-14,17,22,25H,5-6,9-10,15-16,36H2,1-4H3/t22-,25+/m1/s1
InChIKeyNHDOQEHULNWAEK-RDGATRHJSA-N
MW627.63 g/mol
LogP6.65
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-methyl-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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59830511) has the molecular formula C29H35F6N7O2 and a molecular weight of 627.63 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-methyl-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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID59830511
Molecular FormulaC29H35F6N7O2
Molecular Weight627.63 g/mol
Exact Mass627.28
IUPAC Namepropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H35F6N7O2/c1-5-22-15-25(23-11-18(4)7-8-24(23)42(22)27(43)44-17(2)3)40(26-37-39-41(38-26)10-6-9-36)16-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-8,11-14,17,22,25H,5-6,9-10,15-16,36H2,1-4H3/t22-,25+/m1/s1
InChIKeyNHDOQEHULNWAEK-RDGATRHJSA-N
XLogP6.65
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 56.65
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-methyl-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-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11592782
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-[[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-[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-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-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11490335
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-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830539
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
3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
CID 58147458

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-methyl-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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59830511) is 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.
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-methyl-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-methyl-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)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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NHDOQEHULNWAEK-RDGATRHJSA-N. The full InChI is InChI=1S/C29H35F6N7O2/c1-5-22-15-25(23-11-18(4)7-8-24(23)42(22)27(43)44-17(2)3)40(26-37-39-41(38-26)10-6-9-36)16-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-8,11-14,17,22,25H,5-6,9-10,15-16,36H2,1-4H3/t22-,25+/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-methyl-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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 627.63 g/mol, XLogP of 6.65, 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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59830511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).