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

C30H35N3O5 — CID 162645994

IUPAC(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccccc1COc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C30H35N3O5/c1-16-4-2-3-5-18(16)15-38-28-21(6-7-24(31-28)33-13-22-23(14-33)25(22)29(35)36)27(34)32-26-19-8-17-9-20(26)12-30(37,10-17)11-19/h2-7,17,19-20,22-23,25-26,37H,8-15H2,1H3,(H,32,34)(H,35,36)/t17?,19?,20?,22-,23+,25?,26?,30?
InChIKeyUPSJPACHPQHGBY-VNAPHGAPSA-N
MW517.63 g/mol
LogP3.41
Rot. Bonds7

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

(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162645994) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162645994
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccccc1COc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C30H35N3O5/c1-16-4-2-3-5-18(16)15-38-28-21(6-7-24(31-28)33-13-22-23(14-33)25(22)29(35)36)27(34)32-26-19-8-17-9-20(26)12-30(37,10-17)11-19/h2-7,17,19-20,22-23,25-26,37H,8-15H2,1H3,(H,32,34)(H,35,36)/t17?,19?,20?,22-,23+,25?,26?,30?
InChIKeyUPSJPACHPQHGBY-VNAPHGAPSA-N
XLogP3.41
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-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-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162645994) is (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cc1ccccc1COc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is UPSJPACHPQHGBY-VNAPHGAPSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-16-4-2-3-5-18(16)15-38-28-21(6-7-24(31-28)33-13-22-23(14-33)25(22)29(35)36)27(34)32-26-19-8-17-9-20(26)12-30(37,10-17)11-19/h2-7,17,19-20,22-23,25-26,37H,8-15H2,1H3,(H,32,34)(H,35,36)/t17?,19?,20?,22-,23+,25?,26?,30?.
What are the key properties of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162645994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).