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

C29H41N3O5 — CID 162649456

IUPAC(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-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)NC(C)C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C29H41N3O5/c1-15(2)6-7-37-27-20(4-5-23(31-27)32-13-21-22(14-32)25(21)28(34)35)26(33)30-16(3)24-18-8-17-9-19(24)12-29(36,10-17)11-18/h4-5,15-19,21-22,24-25,36H,6-14H2,1-3H3,(H,30,33)(H,34,35)/t16?,17?,18?,19?,21-,22+,24?,25?,29?
InChIKeyBYRYYFOWRRUEGL-AWNLICLKSA-N
MW511.66 g/mol
LogP3.58
Rot. Bonds9

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

(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162649456) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162649456
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-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)NC(C)C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C29H41N3O5/c1-15(2)6-7-37-27-20(4-5-23(31-27)32-13-21-22(14-32)25(21)28(34)35)26(33)30-16(3)24-18-8-17-9-19(24)12-29(36,10-17)11-18/h4-5,15-19,21-22,24-25,36H,6-14H2,1-3H3,(H,30,33)(H,34,35)/t16?,17?,18?,19?,21-,22+,24?,25?,29?
InChIKeyBYRYYFOWRRUEGL-AWNLICLKSA-N
XLogP3.58
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (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) is (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-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)NC(C)C1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is BYRYYFOWRRUEGL-AWNLICLKSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-15(2)6-7-37-27-20(4-5-23(31-27)32-13-21-22(14-32)25(21)28(34)35)26(33)30-16(3)24-18-8-17-9-19(24)12-29(36,10-17)11-18/h4-5,15-19,21-22,24-25,36H,6-14H2,1-3H3,(H,30,33)(H,34,35)/t16?,17?,18?,19?,21-,22+,24?,25?,29?.
What are the key properties of (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 511.66 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162649456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).