[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C19H19BrClN3O4 — CID 166692660

IUPAC[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESCOc1nc(-c2cccc(Br)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C19H19BrClN3O4/c1-28-18-11(9-24(19(26)27)10-12-6-8-16(25)22-12)5-7-15(23-18)13-3-2-4-14(20)17(13)21/h2-5,7,12H,6,8-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyJSMADNIKGWXIPF-UHFFFAOYSA-N
MW468.74 g/mol
LogP3.93
Rot. Bonds6

About [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166692660) has the molecular formula C19H19BrClN3O4 and a molecular weight of 468.74 g/mol. Its IUPAC name is [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
PubChem CID166692660
Molecular FormulaC19H19BrClN3O4
Molecular Weight468.74 g/mol
Exact Mass467.02
IUPAC Name[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
SMILESCOc1nc(-c2cccc(Br)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C19H19BrClN3O4/c1-28-18-11(9-24(19(26)27)10-12-6-8-16(25)22-12)5-7-15(23-18)13-3-2-4-14(20)17(13)21/h2-5,7,12H,6,8-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyJSMADNIKGWXIPF-UHFFFAOYSA-N
XLogP3.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-chloro-3-[2-chloro-3-(3-formyl-1,6-naphthyridin-7-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166693733
[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 166692868
[6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166692950
[6-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187290
[6-[2-chloro-3-[2-chloro-3-(2-chloro-3-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166693381
[6-[2-chloro-3-[2-chloro-3-(5-formyl-7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166692798
[6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 166693236
[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187032
[(1R)-1-[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]ethyl] N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 153278525
[6-[2-chloro-3-[2-chloro-3-[2-[[(2-fluoro-2-methylpropyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166693565
[8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 166692955
N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]formamide
CID 165030129

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The IUPAC name of [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166692660) is [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The canonical SMILES for [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(Br)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.
What is the InChIKey of [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
The InChIKey is JSMADNIKGWXIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4/c1-28-18-11(9-24(19(26)27)10-12-6-8-16(25)22-12)5-7-15(23-18)13-3-2-4-14(20)17(13)21/h2-5,7,12H,6,8-10H2,1H3,(H,22,25)(H,26,27).
What are the key properties of [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?
[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 468.74 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166692660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).