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

C25H31N3O4 — CID 162647860

IUPAC(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-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)NCCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-16(2)11-13-32-24-18(23(29)26-12-10-17-6-4-3-5-7-17)8-9-21(27-24)28-14-19-20(15-28)22(19)25(30)31/h3-9,16,19-20,22H,10-15H2,1-2H3,(H,26,29)(H,30,31)/t19-,20+,22?
InChIKeyBWIHWOMRBPFGDA-RLAPIPATSA-N
MW437.54 g/mol
LogP3.25
Rot. Bonds10

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

(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162647860) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162647860
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-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)NCCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-16(2)11-13-32-24-18(23(29)26-12-10-17-6-4-3-5-7-17)8-9-21(27-24)28-14-19-20(15-28)22(19)25(30)31/h3-9,16,19-20,22H,10-15H2,1-2H3,(H,26,29)(H,30,31)/t19-,20+,22?
InChIKeyBWIHWOMRBPFGDA-RLAPIPATSA-N
XLogP3.25
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.25
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
N-[(3-fluorophenyl)methyl]-2-methoxy-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 56962838
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
N-(5-hydroxy-2-adamantyl)-6-morpholin-4-yl-2-propoxypyridine-3-carboxamide
CID 71449569
(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-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162649456
(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650039
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162652731
(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
7-(4-{4-[(S)-5-(Acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenoxy}-piperidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
CID 44355586
3-(Acryloylamino-methyl)-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039033
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenoxy]-nicotinamide
CID 118043278

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162647860) is (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-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)NCCc1ccccc1.
What is the InChIKey of (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is BWIHWOMRBPFGDA-RLAPIPATSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)11-13-32-24-18(23(29)26-12-10-17-6-4-3-5-7-17)8-9-21(27-24)28-14-19-20(15-28)22(19)25(30)31/h3-9,16,19-20,22H,10-15H2,1-2H3,(H,26,29)(H,30,31)/t19-,20+,22?.
What are the key properties of (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162647860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).