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

C33H35F6N7O2 — CID 23729259

IUPACethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C33H35F6N7O2/c1-3-48-28(47)19-46-42-31(41-43-46)45(17-23-11-26(32(34,35)36)14-27(12-23)33(37,38)39)18-25-13-24-6-4-5-20(2)29(24)40-30(25)44(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,21-22H,3,7-10,15-19H2,1-2H3
InChIKeyGVNWJWDNUHXHEE-UHFFFAOYSA-N
MW675.68 g/mol
LogP6.96
Rot. Bonds13

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

ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate (PubChem CID 23729259) has the molecular formula C33H35F6N7O2 and a molecular weight of 675.68 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
PubChem CID23729259
Molecular FormulaC33H35F6N7O2
Molecular Weight675.68 g/mol
Exact Mass675.28
IUPAC Nameethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C33H35F6N7O2/c1-3-48-28(47)19-46-42-31(41-43-46)45(17-23-11-26(32(34,35)36)14-27(12-23)33(37,38)39)18-25-13-24-6-4-5-20(2)29(24)40-30(25)44(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,21-22H,3,7-10,15-19H2,1-2H3
InChIKeyGVNWJWDNUHXHEE-UHFFFAOYSA-N
XLogP6.96
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate (CID 23729259) is ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(N(Cc2cc(C(F)(F)F)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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
The InChIKey is GVNWJWDNUHXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N7O2/c1-3-48-28(47)19-46-42-31(41-43-46)45(17-23-11-26(32(34,35)36)14-27(12-23)33(37,38)39)18-25-13-24-6-4-5-20(2)29(24)40-30(25)44(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,21-22H,3,7-10,15-19H2,1-2H3.
What are the key properties of ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate?
ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate has a molecular weight of 675.68 g/mol, XLogP of 6.96, 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate is sourced from PubChem (CID 23729259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).