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

C23H35N3O3 — CID 162655829

IUPAC(1S,5R)-3-[5-[(cyclohexylamino)methyl]-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)ccc1CNC1CCCCC1
InChIInChI=1S/C23H35N3O3/c1-15(2)10-11-29-22-16(12-24-17-6-4-3-5-7-17)8-9-20(25-22)26-13-18-19(14-26)21(18)23(27)28/h8-9,15,17-19,21,24H,3-7,10-14H2,1-2H3,(H,27,28)/t18-,19+,21?
InChIKeyLWQFWZMQRMFEAB-PMSBKCLSSA-N
MW401.55 g/mol
LogP3.70
Rot. Bonds9

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

(1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162655829) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162655829
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(1S,5R)-3-[5-[(cyclohexylamino)methyl]-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)ccc1CNC1CCCCC1
InChIInChI=1S/C23H35N3O3/c1-15(2)10-11-29-22-16(12-24-17-6-4-3-5-7-17)8-9-20(25-22)26-13-18-19(14-26)21(18)23(27)28/h8-9,15,17-19,21,24H,3-7,10-14H2,1-2H3,(H,27,28)/t18-,19+,21?
InChIKeyLWQFWZMQRMFEAB-PMSBKCLSSA-N
XLogP3.70
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[6-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]piperidine-3,5-dicarboxamide;hydrochloride
CID 118709241
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
(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-[6-(3-methylbutoxy)-5-(2-phenylethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162647860
(1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650794
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162651951
(1S,5R)-3-[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162653060
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162653591
(1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162653891
(1S,5R)-3-[5-[(4-hydroxycyclohexyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162655474
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(cyclohexylmethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162655681

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162655829) is (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(cyclohexylamino)methyl]-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)ccc1CNC1CCCCC1.
What is the InChIKey of (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is LWQFWZMQRMFEAB-PMSBKCLSSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-15(2)10-11-29-22-16(12-24-17-6-4-3-5-7-17)8-9-20(25-22)26-13-18-19(14-26)21(18)23(27)28/h8-9,15,17-19,21,24H,3-7,10-14H2,1-2H3,(H,27,28)/t18-,19+,21?.
What are the key properties of (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162655829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).