2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide

C32H41N5O2 — CID 162651874

IUPAC2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
SMILESCOc1cccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)c1
InChIInChI=1S/C32H41N5O2/c1-39-28-9-6-8-26(24-28)13-19-36-20-22-37(23-21-36)31-11-3-2-10-29(31)30-25-27(12-15-33-30)32(38)34-14-7-18-35-16-4-5-17-35/h2-3,6,8-12,15,24-25H,4-5,7,13-14,16-23H2,1H3,(H,34,38)
InChIKeyNCCWWPBMEWLPJJ-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.34
Rot. Bonds11

About 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide

2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide (PubChem CID 162651874) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
PubChem CID162651874
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
SMILESCOc1cccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)c1
InChIInChI=1S/C32H41N5O2/c1-39-28-9-6-8-26(24-28)13-19-36-20-22-37(23-21-36)31-11-3-2-10-29(31)30-25-27(12-15-33-30)32(38)34-14-7-18-35-16-4-5-17-35/h2-3,6,8-12,15,24-25H,4-5,7,13-14,16-23H2,1H3,(H,34,38)
InChIKeyNCCWWPBMEWLPJJ-UHFFFAOYSA-N
XLogP4.34
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The IUPAC name of 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide (CID 162651874) is 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide is COc1cccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)c1.
What is the InChIKey of 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The InChIKey is NCCWWPBMEWLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-39-28-9-6-8-26(24-28)13-19-36-20-22-37(23-21-36)31-11-3-2-10-29(31)30-25-27(12-15-33-30)32(38)34-14-7-18-35-16-4-5-17-35/h2-3,6,8-12,15,24-25H,4-5,7,13-14,16-23H2,1H3,(H,34,38).
What are the key properties of 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide is sourced from PubChem (CID 162651874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).