methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate

C20H26BrN3O2 — CID 123931579

IUPACmethyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1C/C(=C2\N=C(c3ccc(Br)cc3)CC(C)C2C)N(C)C1
InChIInChI=1S/C20H26BrN3O2/c1-12-9-17(14-5-7-15(21)8-6-14)23-19(13(12)2)18-10-16(11-24(18)3)22-20(25)26-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,22,25)/b19-18+
InChIKeyVKRDWAQAXYWNOM-VHEBQXMUSA-N
MW420.35 g/mol
LogP4.19
Rot. Bonds2

About methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate

methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 123931579) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate
PubChem CID123931579
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Namemethyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1C/C(=C2\N=C(c3ccc(Br)cc3)CC(C)C2C)N(C)C1
InChIInChI=1S/C20H26BrN3O2/c1-12-9-17(14-5-7-15(21)8-6-14)23-19(13(12)2)18-10-16(11-24(18)3)22-20(25)26-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,22,25)/b19-18+
InChIKeyVKRDWAQAXYWNOM-VHEBQXMUSA-N
XLogP4.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160736423
methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372
tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
CID 123242722
tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 123267274
tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
CID 123931340
methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
CID 140809105
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809119
methyl N-[1-[2-[[(4-bromophenyl)methylideneamino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 149829443
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(3-methylcyclohexyl)-2-oxoethyl]carbamate
CID 157520943
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 160146223
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 161959524

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate (CID 123931579) is methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate is COC(=O)NC1C/C(=C2\N=C(c3ccc(Br)cc3)CC(C)C2C)N(C)C1.
What is the InChIKey of methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate?
The InChIKey is VKRDWAQAXYWNOM-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-12-9-17(14-5-7-15(21)8-6-14)23-19(13(12)2)18-10-16(11-24(18)3)22-20(25)26-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,22,25)/b19-18+.
What are the key properties of methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate?
methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 420.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123931579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).