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

C36H45F3N8O2 — CID 90145748

IUPACtert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCNC(=O)OC(C)(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45F3N8O2/c1-23-15-27(17-30(16-23)36(37,38)39)21-46(33-42-44-47(43-33)14-13-40-34(48)49-35(3,4)5)22-29-18-28-8-6-7-24(2)31(28)41-32(29)45(19-25-9-10-25)20-26-11-12-26/h6-8,15-18,25-26H,9-14,19-22H2,1-5H3,(H,40,48)
InChIKeyFOXYSIGYNSUSKQ-UHFFFAOYSA-N
MW678.80 g/mol
LogP7.21
Rot. Bonds13

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

tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (PubChem CID 90145748) has the molecular formula C36H45F3N8O2 and a molecular weight of 678.80 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
PubChem CID90145748
Molecular FormulaC36H45F3N8O2
Molecular Weight678.80 g/mol
Exact Mass678.36
IUPAC Nametert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate
SMILESCc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCNC(=O)OC(C)(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45F3N8O2/c1-23-15-27(17-30(16-23)36(37,38)39)21-46(33-42-44-47(43-33)14-13-40-34(48)49-35(3,4)5)22-29-18-28-8-6-7-24(2)31(28)41-32(29)45(19-25-9-10-25)20-26-11-12-26/h6-8,15-18,25-26H,9-14,19-22H2,1-5H3,(H,40,48)
InChIKeyFOXYSIGYNSUSKQ-UHFFFAOYSA-N
XLogP7.21
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate (CID 90145748) is tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is Cc1cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCNC(=O)OC(C)(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
The InChIKey is FOXYSIGYNSUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O2/c1-23-15-27(17-30(16-23)36(37,38)39)21-46(33-42-44-47(43-33)14-13-40-34(48)49-35(3,4)5)22-29-18-28-8-6-7-24(2)31(28)41-32(29)45(19-25-9-10-25)20-26-11-12-26/h6-8,15-18,25-26H,9-14,19-22H2,1-5H3,(H,40,48).
What are the key properties of tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate has a molecular weight of 678.80 g/mol, XLogP of 7.21, 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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 90145748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).