tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate

C28H29F3N4O5 — CID 70642031

IUPACtert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CN(C(=O)OCc2ccccc2)c2nccc3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C28H29F3N4O5/c1-27(2,3)40-25(37)34-14-21(15-34)33-23(36)16-35(26(38)39-17-18-7-5-4-6-8-18)24-22-13-20(28(29,30)31)10-9-19(22)11-12-32-24/h4-13,21H,14-17H2,1-3H3,(H,33,36)
InChIKeyNUNAMBVHDOANFA-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate (PubChem CID 70642031) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate
PubChem CID70642031
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Nametert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CN(C(=O)OCc2ccccc2)c2nccc3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C28H29F3N4O5/c1-27(2,3)40-25(37)34-14-21(15-34)33-23(36)16-35(26(38)39-17-18-7-5-4-6-8-18)24-22-13-20(28(29,30)31)10-9-19(22)11-12-32-24/h4-13,21H,14-17H2,1-3H3,(H,33,36)
InChIKeyNUNAMBVHDOANFA-UHFFFAOYSA-N
XLogP5.13
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-[methyl-[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidine-1-carboxylate
CID 89496843
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 155245658
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate (CID 70642031) is tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)CN(C(=O)OCc2ccccc2)c2nccc3ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate?
The InChIKey is NUNAMBVHDOANFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-27(2,3)40-25(37)34-14-21(15-34)33-23(36)16-35(26(38)39-17-18-7-5-4-6-8-18)24-22-13-20(28(29,30)31)10-9-19(22)11-12-32-24/h4-13,21H,14-17H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[phenylmethoxycarbonyl-[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 70642031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).