benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C24H23BrN2O2 — CID 70789592

IUPACbenzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESC[C@@H]1[C@@H](c2ccccc2)Nc2ccc(Br)cc2[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23BrN2O2/c1-16-22(18-10-6-3-7-11-18)26-21-13-12-19(25)14-20(21)23(16)27-24(28)29-15-17-8-4-2-5-9-17/h2-14,16,22-23,26H,15H2,1H3,(H,27,28)/t16-,22+,23+/m1/s1
InChIKeyNWEOVGDRTFRDOK-XARZLDAJSA-N
MW451.36 g/mol
LogP6.22
Rot. Bonds4

About benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 70789592) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID70789592
Molecular FormulaC24H23BrN2O2
Molecular Weight451.36 g/mol
Exact Mass450.09
IUPAC Namebenzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESC[C@@H]1[C@@H](c2ccccc2)Nc2ccc(Br)cc2[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23BrN2O2/c1-16-22(18-10-6-3-7-11-18)26-21-13-12-19(25)14-20(21)23(16)27-24(28)29-15-17-8-4-2-5-9-17/h2-14,16,22-23,26H,15H2,1H3,(H,27,28)/t16-,22+,23+/m1/s1
InChIKeyNWEOVGDRTFRDOK-XARZLDAJSA-N
XLogP6.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate with MolForge

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Related Compounds

ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
CID 102124874
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 154598099
benzyl N-(4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl)carbamate
CID 154983246
benzyl N-(2-phenylpiperidin-3-yl)carbamate
CID 21197254
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 70789592) is benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is C[C@@H]1[C@@H](c2ccccc2)Nc2ccc(Br)cc2[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is NWEOVGDRTFRDOK-XARZLDAJSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-16-22(18-10-6-3-7-11-18)26-21-13-12-19(25)14-20(21)23(16)27-24(28)29-15-17-8-4-2-5-9-17/h2-14,16,22-23,26H,15H2,1H3,(H,27,28)/t16-,22+,23+/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 451.36 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 70789592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).