ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate

C33H38F3N7O2 — CID 118642712

IUPACethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C33H38F3N7O2/c1-4-45-29(44)20-43-39-32(38-40-43)42(18-25-12-21(2)13-28(14-25)33(34,35)36)19-27-15-26-7-5-6-22(3)30(26)37-31(27)41(16-23-8-9-23)17-24-10-11-24/h5-7,12-15,23-24H,4,8-11,16-20H2,1-3H3
InChIKeyQVDUUYYLQCFHLW-UHFFFAOYSA-N
MW621.71 g/mol
LogP6.25
Rot. Bonds13

About ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate

ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate (PubChem CID 118642712) has the molecular formula C33H38F3N7O2 and a molecular weight of 621.71 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
PubChem CID118642712
Molecular FormulaC33H38F3N7O2
Molecular Weight621.71 g/mol
Exact Mass621.30
IUPAC Nameethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C33H38F3N7O2/c1-4-45-29(44)20-43-39-32(38-40-43)42(18-25-12-21(2)13-28(14-25)33(34,35)36)19-27-15-26-7-5-6-22(3)30(26)37-31(27)41(16-23-8-9-23)17-24-10-11-24/h5-7,12-15,23-24H,4,8-11,16-20H2,1-3H3
InChIKeyQVDUUYYLQCFHLW-UHFFFAOYSA-N
XLogP6.25
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate (CID 118642712) is ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)n1.
What is the InChIKey of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The InChIKey is QVDUUYYLQCFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O2/c1-4-45-29(44)20-43-39-32(38-40-43)42(18-25-12-21(2)13-28(14-25)33(34,35)36)19-27-15-26-7-5-6-22(3)30(26)37-31(27)41(16-23-8-9-23)17-24-10-11-24/h5-7,12-15,23-24H,4,8-11,16-20H2,1-3H3.
What are the key properties of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate has a molecular weight of 621.71 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate is sourced from PubChem (CID 118642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).