(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C23H33N3O5 — CID 162655474

IUPAC(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-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)NC1CCC(O)CC1
InChIInChI=1S/C23H33N3O5/c1-13(2)9-10-31-22-16(21(28)24-14-3-5-15(27)6-4-14)7-8-19(25-22)26-11-17-18(12-26)20(17)23(29)30/h7-8,13-15,17-18,20,27H,3-6,9-12H2,1-2H3,(H,24,28)(H,29,30)/t14?,15?,17-,18+,20?
InChIKeyHLLJAXLAEORVJB-GEIKADIQSA-N
MW431.53 g/mol
LogP2.31
Rot. Bonds8

About (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162655474) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162655474
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-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)NC1CCC(O)CC1
InChIInChI=1S/C23H33N3O5/c1-13(2)9-10-31-22-16(21(28)24-14-3-5-15(27)6-4-14)7-8-19(25-22)26-11-17-18(12-26)20(17)23(29)30/h7-8,13-15,17-18,20,27H,3-6,9-12H2,1-2H3,(H,24,28)(H,29,30)/t14?,15?,17-,18+,20?
InChIKeyHLLJAXLAEORVJB-GEIKADIQSA-N
XLogP2.31
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Launch Full Analysis

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-(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-(3-{4-[(S)-5-(Acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenoxymethyl}-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
CID 9894891
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
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenoxy]-nicotinamide
CID 118043278
2-[(3S)-1-[6-[(2-chlorophenyl)methoxy]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643644

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162655474) is (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-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)NC1CCC(O)CC1.
What is the InChIKey of (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is HLLJAXLAEORVJB-GEIKADIQSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-13(2)9-10-31-22-16(21(28)24-14-3-5-15(27)6-4-14)7-8-19(25-22)26-11-17-18(12-26)20(17)23(29)30/h7-8,13-15,17-18,20,27H,3-6,9-12H2,1-2H3,(H,24,28)(H,29,30)/t14?,15?,17-,18+,20?.
What are the key properties of (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162655474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).