(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C24H28ClN3O4 — CID 162647429

IUPAC(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O4/c1-14(2)8-9-32-23-17(22(29)26-11-15-4-3-5-16(25)10-15)6-7-20(27-23)28-12-18-19(13-28)21(18)24(30)31/h3-7,10,14,18-19,21H,8-9,11-13H2,1-2H3,(H,26,29)(H,30,31)/t18-,19+,21?
InChIKeyYYKINXIOKNQVMK-PMSBKCLSSA-N
MW457.96 g/mol
LogP3.86
Rot. Bonds9

About (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162647429) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162647429
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O4/c1-14(2)8-9-32-23-17(22(29)26-11-15-4-3-5-16(25)10-15)6-7-20(27-23)28-12-18-19(13-28)21(18)24(30)31/h3-7,10,14,18-19,21H,8-9,11-13H2,1-2H3,(H,26,29)(H,30,31)/t18-,19+,21?
InChIKeyYYKINXIOKNQVMK-PMSBKCLSSA-N
XLogP3.86
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
(1R,5S)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162403911
(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162671285
2-[(3S)-1-[6-[(2-chlorophenyl)methoxy]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643644
(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162645915
(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162647860
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162648312
(1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162649257
(1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650794
(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162651812
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162651951

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162647429) is (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is YYKINXIOKNQVMK-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-14(2)8-9-32-23-17(22(29)26-11-15-4-3-5-16(25)10-15)6-7-20(27-23)28-12-18-19(13-28)21(18)24(30)31/h3-7,10,14,18-19,21H,8-9,11-13H2,1-2H3,(H,26,29)(H,30,31)/t18-,19+,21?.
What are the key properties of (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 457.96 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162647429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).