methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate

C29H29BrN2O5 — CID 102124874

IUPACmethyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)C1=C[C@H](c2cccc(Br)c2)[C@@H](C)[C@H](NC(=O)OCc2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C29H29BrN2O5/c1-19-25(21-10-7-11-22(30)16-21)17-26(28(33)36-3)32(23-12-14-24(35-2)15-13-23)27(19)31-29(34)37-18-20-8-5-4-6-9-20/h4-17,19,25,27H,18H2,1-3H3,(H,31,34)/t19-,25+,27-/m1/s1
InChIKeyRJWSILANEJQHOX-WMTVXVAQSA-N
MW565.46 g/mol
LogP6.01
Rot. Bonds7

About methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate

methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate (PubChem CID 102124874) has the molecular formula C29H29BrN2O5 and a molecular weight of 565.46 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
PubChem CID102124874
Molecular FormulaC29H29BrN2O5
Molecular Weight565.46 g/mol
Exact Mass564.13
IUPAC Namemethyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCOC(=O)C1=C[C@H](c2cccc(Br)c2)[C@@H](C)[C@H](NC(=O)OCc2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C29H29BrN2O5/c1-19-25(21-10-7-11-22(30)16-21)17-26(28(33)36-3)32(23-12-14-24(35-2)15-13-23)27(19)31-29(34)37-18-20-8-5-4-6-9-20/h4-17,19,25,27H,18H2,1-3H3,(H,31,34)/t19-,25+,27-/m1/s1
InChIKeyRJWSILANEJQHOX-WMTVXVAQSA-N
XLogP6.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate
CID 154717954
dimethyl 4-(3-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1294939
benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789592
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate
CID 177429186
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 139886120
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate (CID 102124874) is methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate is COC(=O)C1=C[C@H](c2cccc(Br)c2)[C@@H](C)[C@H](NC(=O)OCc2ccccc2)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is RJWSILANEJQHOX-WMTVXVAQSA-N. The full InChI is InChI=1S/C29H29BrN2O5/c1-19-25(21-10-7-11-22(30)16-21)17-26(28(33)36-3)32(23-12-14-24(35-2)15-13-23)27(19)31-29(34)37-18-20-8-5-4-6-9-20/h4-17,19,25,27H,18H2,1-3H3,(H,31,34)/t19-,25+,27-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate?
methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 565.46 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-(3-bromophenyl)-1-(4-methoxyphenyl)-3-methyl-2-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 102124874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).