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

C23H28N4O4 — CID 162651812

IUPAC(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-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)NCc1cccnc1
InChIInChI=1S/C23H28N4O4/c1-14(2)7-9-31-22-16(21(28)25-11-15-4-3-8-24-10-15)5-6-19(26-22)27-12-17-18(13-27)20(17)23(29)30/h3-6,8,10,14,17-18,20H,7,9,11-13H2,1-2H3,(H,25,28)(H,29,30)/t17-,18+,20?
InChIKeyKXGQJROJDBLQIW-UFRUDQCGSA-N
MW424.50 g/mol
LogP2.60
Rot. Bonds9

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

(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162651812) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162651812
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-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)NCc1cccnc1
InChIInChI=1S/C23H28N4O4/c1-14(2)7-9-31-22-16(21(28)25-11-15-4-3-8-24-10-15)5-6-19(26-22)27-12-17-18(13-27)20(17)23(29)30/h3-6,8,10,14,17-18,20H,7,9,11-13H2,1-2H3,(H,25,28)(H,29,30)/t17-,18+,20?
InChIKeyKXGQJROJDBLQIW-UFRUDQCGSA-N
XLogP2.60
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(2-Ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4881950
2-ethoxy-N-(5-methylpyridin-2-yl)pyridine-3-carboxamide
CID 18106791
N-(3-Ethoxypropyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59373918
N-(3-Methoxypropyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59373984
N-(cyclopropylmethyl)-2-(4-(pyridin-2-ylamino)phenoxy)nicotinamide
CID 59374187
N-[2-(1-Methyl-2-pyrrolidinyl)ethyl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374208
2-[4-(2-Pyridinylamino)phenoxy]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-3-pyridinecarboxamide
CID 67425753
2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417337
2-[(3aR, 7aR)-6-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417349
US10150751, Example 6
CID 132165649

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162651812) is (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-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)NCc1cccnc1.
What is the InChIKey of (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is KXGQJROJDBLQIW-UFRUDQCGSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14(2)7-9-31-22-16(21(28)25-11-15-4-3-8-24-10-15)5-6-19(26-22)27-12-17-18(13-27)20(17)23(29)30/h3-6,8,10,14,17-18,20H,7,9,11-13H2,1-2H3,(H,25,28)(H,29,30)/t17-,18+,20?.
What are the key properties of (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[6-(3-methylbutoxy)-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162651812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).