2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

C32H39ClN2O4 — CID 66717550

IUPAC2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCCCCC1C(c2ccc(-c3ccccc3CCCOC)cc2Cl)C(c2ccn(C)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C32H39ClN2O4/c1-4-5-12-29-31(26(16-18-35(29)32(37)38)24-15-17-34(2)30(36)21-24)27-14-13-23(20-28(27)33)25-11-7-6-9-22(25)10-8-19-39-3/h6-7,9,11,13-15,17,20-21,26,29,31H,4-5,8,10,12,16,18-19H2,1-3H3,(H,37,38)
InChIKeyFKYJOAUIZOTIIE-UHFFFAOYSA-N
MW551.13 g/mol
LogP7.09
Rot. Bonds10

About 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 66717550) has the molecular formula C32H39ClN2O4 and a molecular weight of 551.13 g/mol. Its IUPAC name is 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
PubChem CID66717550
Molecular FormulaC32H39ClN2O4
Molecular Weight551.13 g/mol
Exact Mass550.26
IUPAC Name2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCCCCC1C(c2ccc(-c3ccccc3CCCOC)cc2Cl)C(c2ccn(C)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C32H39ClN2O4/c1-4-5-12-29-31(26(16-18-35(29)32(37)38)24-15-17-34(2)30(36)21-24)27-14-13-23(20-28(27)33)25-11-7-6-9-22(25)10-8-19-39-3/h6-7,9,11,13-15,17,20-21,26,29,31H,4-5,8,10,12,16,18-19H2,1-3H3,(H,37,38)
InChIKeyFKYJOAUIZOTIIE-UHFFFAOYSA-N
XLogP7.09
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (CID 66717550) is 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is CCCCC1C(c2ccc(-c3ccccc3CCCOC)cc2Cl)C(c2ccn(C)c(=O)c2)CCN1C(=O)O.
What is the InChIKey of 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is FKYJOAUIZOTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O4/c1-4-5-12-29-31(26(16-18-35(29)32(37)38)24-15-17-34(2)30(36)21-24)27-14-13-23(20-28(27)33)25-11-7-6-9-22(25)10-8-19-39-3/h6-7,9,11,13-15,17,20-21,26,29,31H,4-5,8,10,12,16,18-19H2,1-3H3,(H,37,38).
What are the key properties of 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 551.13 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66717550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).