5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

C26H33ClN4O3 — CID 44526689

IUPAC5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCc1ccc(OCC2CCN(c3ncc(C(=O)NCCCN4CCCC4=O)cc3Cl)CC2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-19-5-7-22(8-6-19)34-18-20-9-14-31(15-10-20)25-23(27)16-21(17-29-25)26(33)28-11-3-13-30-12-2-4-24(30)32/h5-8,16-17,20H,2-4,9-15,18H2,1H3,(H,28,33)
InChIKeyJWBGEGFZVPLHIV-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.08
Rot. Bonds9

About 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 44526689) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID44526689
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCc1ccc(OCC2CCN(c3ncc(C(=O)NCCCN4CCCC4=O)cc3Cl)CC2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-19-5-7-22(8-6-19)34-18-20-9-14-31(15-10-20)25-23(27)16-21(17-29-25)26(33)28-11-3-13-30-12-2-4-24(30)32/h5-8,16-17,20H,2-4,9-15,18H2,1H3,(H,28,33)
InChIKeyJWBGEGFZVPLHIV-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (CID 44526689) is 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is Cc1ccc(OCC2CCN(c3ncc(C(=O)NCCCN4CCCC4=O)cc3Cl)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is JWBGEGFZVPLHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-19-5-7-22(8-6-19)34-18-20-9-14-31(15-10-20)25-23(27)16-21(17-29-25)26(33)28-11-3-13-30-12-2-4-24(30)32/h5-8,16-17,20H,2-4,9-15,18H2,1H3,(H,28,33).
What are the key properties of 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44526689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).