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

C24H29N3O5 — CID 162649257

IUPAC(1R,5S)-3-[5-[(3-hydroxyphenyl)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(O)c1
InChIInChI=1S/C24H29N3O5/c1-14(2)8-9-32-23-17(22(29)25-11-15-4-3-5-16(28)10-15)6-7-20(26-23)27-12-18-19(13-27)21(18)24(30)31/h3-7,10,14,18-19,21,28H,8-9,11-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?
InChIKeyCGLSZOZVPZCZNQ-PMSBKCLSSA-N
MW439.51 g/mol
LogP2.91
Rot. Bonds9

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

(1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162649257) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162649257
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(1R,5S)-3-[5-[(3-hydroxyphenyl)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(O)c1
InChIInChI=1S/C24H29N3O5/c1-14(2)8-9-32-23-17(22(29)25-11-15-4-3-5-16(28)10-15)6-7-20(26-23)27-12-18-19(13-27)21(18)24(30)31/h3-7,10,14,18-19,21,28H,8-9,11-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?
InChIKeyCGLSZOZVPZCZNQ-PMSBKCLSSA-N
XLogP2.91
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
N-cyclopropyl-6-[3-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526659
(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
N-cyclopropyl-6-[3-[(3-ethylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526663

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162649257) is (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[(3-hydroxyphenyl)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(O)c1.
What is the InChIKey of (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is CGLSZOZVPZCZNQ-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-14(2)8-9-32-23-17(22(29)25-11-15-4-3-5-16(28)10-15)6-7-20(26-23)27-12-18-19(13-27)21(18)24(30)31/h3-7,10,14,18-19,21,28H,8-9,11-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?.
What are the key properties of (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[(3-hydroxyphenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162649257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).