2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid

C21H24N2O4 — CID 125163547

IUPAC2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCO[C@H]1CCCN(C(=O)c2cccc(-c3cc(C(=O)O)ccn3)c2)C1
InChIInChI=1S/C21H24N2O4/c1-2-11-27-18-7-4-10-23(14-18)20(24)16-6-3-5-15(12-16)19-13-17(21(25)26)8-9-22-19/h3,5-6,8-9,12-13,18H,2,4,7,10-11,14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyYIBLVMLRSXZZSM-SFHVURJKSA-N
MW368.43 g/mol
LogP3.48
Rot. Bonds6

About 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid

2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 125163547) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
PubChem CID125163547
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCO[C@H]1CCCN(C(=O)c2cccc(-c3cc(C(=O)O)ccn3)c2)C1
InChIInChI=1S/C21H24N2O4/c1-2-11-27-18-7-4-10-23(14-18)20(24)16-6-3-5-15(12-16)19-13-17(21(25)26)8-9-22-19/h3,5-6,8-9,12-13,18H,2,4,7,10-11,14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyYIBLVMLRSXZZSM-SFHVURJKSA-N
XLogP3.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3H-benzimidazol-5-yl)phenyl]-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 126447935
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
CID 125440514
4-[3-(3-propoxypiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 122571890
(3-propoxypiperidin-1-yl)-(3-pyrazolo[1,5-a]pyridin-3-ylphenyl)methanone
CID 122558431
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(3-ethoxypiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 16734283
(3-propoxypiperidin-1-yl)-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 110090712
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
(4-bromo-3-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103872801
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid (CID 125163547) is 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid is CCCO[C@H]1CCCN(C(=O)c2cccc(-c3cc(C(=O)O)ccn3)c2)C1.
What is the InChIKey of 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is YIBLVMLRSXZZSM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-11-27-18-7-4-10-23(14-18)20(24)16-6-3-5-15(12-16)19-13-17(21(25)26)8-9-22-19/h3,5-6,8-9,12-13,18H,2,4,7,10-11,14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid?
2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 125163547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).