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

C36H42F6N8O2 — CID 23729437

IUPACtert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C36H42F6N8O2/c1-22-6-5-7-26-16-27(31(44-30(22)26)48(18-23-8-9-23)19-24-10-11-24)21-49(20-25-14-28(35(37,38)39)17-29(15-25)36(40,41)42)32-45-47-50(46-32)13-12-43-33(51)52-34(2,3)4/h5-7,14-17,23-24H,8-13,18-21H2,1-4H3,(H,43,51)
InChIKeyGDRCNUWURHIPKZ-UHFFFAOYSA-N
MW732.77 g/mol
LogP7.93
Rot. Bonds13

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

tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (PubChem CID 23729437) has the molecular formula C36H42F6N8O2 and a molecular weight of 732.77 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
PubChem CID23729437
Molecular FormulaC36H42F6N8O2
Molecular Weight732.77 g/mol
Exact Mass732.33
IUPAC Nametert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C36H42F6N8O2/c1-22-6-5-7-26-16-27(31(44-30(22)26)48(18-23-8-9-23)19-24-10-11-24)21-49(20-25-14-28(35(37,38)39)17-29(15-25)36(40,41)42)32-45-47-50(46-32)13-12-43-33(51)52-34(2,3)4/h5-7,14-17,23-24H,8-13,18-21H2,1-4H3,(H,43,51)
InChIKeyGDRCNUWURHIPKZ-UHFFFAOYSA-N
XLogP7.93
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (CID 23729437) is tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCNC(=O)OC(C)(C)C)n3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The InChIKey is GDRCNUWURHIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F6N8O2/c1-22-6-5-7-26-16-27(31(44-30(22)26)48(18-23-8-9-23)19-24-10-11-24)21-49(20-25-14-28(35(37,38)39)17-29(15-25)36(40,41)42)32-45-47-50(46-32)13-12-43-33(51)52-34(2,3)4/h5-7,14-17,23-24H,8-13,18-21H2,1-4H3,(H,43,51).
What are the key properties of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate has a molecular weight of 732.77 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 23729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).