2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

C22H30N2O2 — CID 110202815

IUPAC2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H30N2O2/c25-22(12-17-4-2-1-3-5-17)24-13-20(16-26-15-18-6-7-18)21(14-24)19-8-10-23-11-9-19/h4,8-11,18,20-21H,1-3,5-7,12-16H2/t20-,21-/m0/s1
InChIKeyHJZRMQPUNMRVJR-SFTDATJTSA-N
MW354.49 g/mol
LogP3.94
Rot. Bonds7

About 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 110202815) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID110202815
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H30N2O2/c25-22(12-17-4-2-1-3-5-17)24-13-20(16-26-15-18-6-7-18)21(14-24)19-8-10-23-11-9-19/h4,8-11,18,20-21H,1-3,5-7,12-16H2/t20-,21-/m0/s1
InChIKeyHJZRMQPUNMRVJR-SFTDATJTSA-N
XLogP3.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 110202815) is 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is O=C(CC1=CCCCC1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is HJZRMQPUNMRVJR-SFTDATJTSA-N. The full InChI is InChI=1S/C22H30N2O2/c25-22(12-17-4-2-1-3-5-17)24-13-20(16-26-15-18-6-7-18)21(14-24)19-8-10-23-11-9-19/h4,8-11,18,20-21H,1-3,5-7,12-16H2/t20-,21-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 354.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110202815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).