4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide

C22H23N3O2 — CID 159751793

IUPAC4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(Oc2cccnc2)c1)C1CNCC1C1=CCCC=C1
InChIInChI=1S/C22H23N3O2/c26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19/h2,4-13,20-21,24H,1,3,14-15H2,(H,25,26)
InChIKeyNDSYTCXTIWLALT-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.92
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide

4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 159751793) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide
PubChem CID159751793
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(Oc2cccnc2)c1)C1CNCC1C1=CCCC=C1
InChIInChI=1S/C22H23N3O2/c26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19/h2,4-13,20-21,24H,1,3,14-15H2,(H,25,26)
InChIKeyNDSYTCXTIWLALT-UHFFFAOYSA-N
XLogP3.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide (CID 159751793) is 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide is O=C(Nc1cccc(Oc2cccnc2)c1)C1CNCC1C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is NDSYTCXTIWLALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19/h2,4-13,20-21,24H,1,3,14-15H2,(H,25,26).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide?
4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 159751793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).