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

C24H35N3O4 — CID 162653891

IUPAC(1S,5R)-3-[5-(cycloheptylcarbamoyl)-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)NC1CCCCCC1
InChIInChI=1S/C24H35N3O4/c1-15(2)11-12-31-23-17(22(28)25-16-7-5-3-4-6-8-16)9-10-20(26-23)27-13-18-19(14-27)21(18)24(29)30/h9-10,15-16,18-19,21H,3-8,11-14H2,1-2H3,(H,25,28)(H,29,30)/t18-,19+,21?
InChIKeyXTQQEYYIKAJNFG-PMSBKCLSSA-N
MW429.56 g/mol
LogP3.73
Rot. Bonds8

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

(1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162653891) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162653891
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(1S,5R)-3-[5-(cycloheptylcarbamoyl)-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)NC1CCCCCC1
InChIInChI=1S/C24H35N3O4/c1-15(2)11-12-31-23-17(22(28)25-16-7-5-3-4-6-8-16)9-10-20(26-23)27-13-18-19(14-27)21(18)24(29)30/h9-10,15-16,18-19,21H,3-8,11-14H2,1-2H3,(H,25,28)(H,29,30)/t18-,19+,21?
InChIKeyXTQQEYYIKAJNFG-PMSBKCLSSA-N
XLogP3.73
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-[(3S)-1-[6-[(2-chlorophenyl)methoxy]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643644
(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162645915
(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
(1S,5R)-3-[5-[(3-chlorophenyl)methylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162647429

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162653891) is (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-(cycloheptylcarbamoyl)-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)NC1CCCCCC1.
What is the InChIKey of (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is XTQQEYYIKAJNFG-PMSBKCLSSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-15(2)11-12-31-23-17(22(28)25-16-7-5-3-4-6-8-16)9-10-20(26-23)27-13-18-19(14-27)21(18)24(29)30/h9-10,15-16,18-19,21H,3-8,11-14H2,1-2H3,(H,25,28)(H,29,30)/t18-,19+,21?.
What are the key properties of (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162653891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).