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

C24H29N3O5 — CID 162645915

IUPAC(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]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(CO)cc1
InChIInChI=1S/C24H29N3O5/c1-14(2)9-10-32-23-17(22(29)25-16-5-3-15(13-28)4-6-16)7-8-20(26-23)27-11-18-19(12-27)21(18)24(30)31/h3-8,14,18-19,21,28H,9-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?
InChIKeyCJQNRBPVIMMEGG-PMSBKCLSSA-N
MW439.51 g/mol
LogP3.02
Rot. Bonds9

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

(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162645915) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162645915
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]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(CO)cc1
InChIInChI=1S/C24H29N3O5/c1-14(2)9-10-32-23-17(22(29)25-16-5-3-15(13-28)4-6-16)7-8-20(26-23)27-11-18-19(12-27)21(18)24(30)31/h3-8,14,18-19,21,28H,9-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?
InChIKeyCJQNRBPVIMMEGG-PMSBKCLSSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162645915) is (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]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(CO)cc1.
What is the InChIKey of (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is CJQNRBPVIMMEGG-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-14(2)9-10-32-23-17(22(29)25-16-5-3-15(13-28)4-6-16)7-8-20(26-23)27-11-18-19(12-27)21(18)24(30)31/h3-8,14,18-19,21,28H,9-13H2,1-2H3,(H,25,29)(H,30,31)/t18-,19+,21?.
What are the key properties of (1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-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 3.02, 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-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162645915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).