(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid

C21H24ClN3O2 — CID 175819848

IUPAC(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CN2Cc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-6-15(7-14(2)23-13)10-24-11-16-8-17(22)9-18(19(16)12-24)20-4-3-5-25(20)21(26)27/h6-9,20H,3-5,10-12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyIKEDCLBIILYHSX-FQEVSTJZSA-N
MW385.90 g/mol
LogP4.68
Rot. Bonds3

About (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175819848) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
PubChem CID175819848
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CN2Cc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1
InChIInChI=1S/C21H24ClN3O2/c1-13-6-15(7-14(2)23-13)10-24-11-16-8-17(22)9-18(19(16)12-24)20-4-3-5-25(20)21(26)27/h6-9,20H,3-5,10-12H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyIKEDCLBIILYHSX-FQEVSTJZSA-N
XLogP4.68
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160574
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174160581
tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
CID 175518090
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174201541
(2S)-2-[6-chloro-2-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160562
(2S)-2-[6-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160641
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
CID 174160483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid (CID 175819848) is (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid is Cc1cc(CN2Cc3cc(Cl)cc([C@@H]4CCCN4C(=O)O)c3C2)cc(C)n1.
What is the InChIKey of (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IKEDCLBIILYHSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13-6-15(7-14(2)23-13)10-24-11-16-8-17(22)9-18(19(16)12-24)20-4-3-5-25(20)21(26)27/h6-9,20H,3-5,10-12H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 385.90 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175819848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).