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

C23H33N3O4 — CID 162673796

IUPAC(1R,5S)-3-[5-(cyclohexanecarbonylamino)-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)ccc1NC(=O)C1CCCCC1
InChIInChI=1S/C23H33N3O4/c1-14(2)10-11-30-22-18(24-21(27)15-6-4-3-5-7-15)8-9-19(25-22)26-12-16-17(13-26)20(16)23(28)29/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,24,27)(H,28,29)/t16-,17+,20?
InChIKeyRJPISERKNBGJTB-XEWABKELSA-N
MW415.53 g/mol
LogP3.79
Rot. Bonds8

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

(1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162673796) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162673796
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(1R,5S)-3-[5-(cyclohexanecarbonylamino)-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)ccc1NC(=O)C1CCCCC1
InChIInChI=1S/C23H33N3O4/c1-14(2)10-11-30-22-18(24-21(27)15-6-4-3-5-7-15)8-9-19(25-22)26-12-16-17(13-26)20(16)23(28)29/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,24,27)(H,28,29)/t16-,17+,20?
InChIKeyRJPISERKNBGJTB-XEWABKELSA-N
XLogP3.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162673796) is (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-(cyclohexanecarbonylamino)-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)ccc1NC(=O)C1CCCCC1.
What is the InChIKey of (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is RJPISERKNBGJTB-XEWABKELSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-14(2)10-11-30-22-18(24-21(27)15-6-4-3-5-7-15)8-9-19(25-22)26-12-16-17(13-26)20(16)23(28)29/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,24,27)(H,28,29)/t16-,17+,20?.
What are the key properties of (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(cyclohexanecarbonylamino)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162673796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).