1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone

C22H28N2O2 — CID 177449830

IUPAC1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCOC[C@@H]1CCCN1/N=C/C1=CC=C[C@](C)(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-17(25)22(2)13-7-11-19(21(22)18-9-5-4-6-10-18)15-23-24-14-8-12-20(24)16-26-3/h4-7,9-11,13,15,20-21H,8,12,14,16H2,1-3H3/b23-15+/t20-,21+,22+/m0/s1
InChIKeyKVPHDPCJXGJSKP-GBEKDSOLSA-N
MW352.48 g/mol
LogP3.96
Rot. Bonds6

About 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone

1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 177449830) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID177449830
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCOC[C@@H]1CCCN1/N=C/C1=CC=C[C@](C)(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-17(25)22(2)13-7-11-19(21(22)18-9-5-4-6-10-18)15-23-24-14-8-12-20(24)16-26-3/h4-7,9-11,13,15,20-21H,8,12,14,16H2,1-3H3/b23-15+/t20-,21+,22+/m0/s1
InChIKeyKVPHDPCJXGJSKP-GBEKDSOLSA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone (CID 177449830) is 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone is COC[C@@H]1CCCN1/N=C/C1=CC=C[C@](C)(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is KVPHDPCJXGJSKP-GBEKDSOLSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17(25)22(2)13-7-11-19(21(22)18-9-5-4-6-10-18)15-23-24-14-8-12-20(24)16-26-3/h4-7,9-11,13,15,20-21H,8,12,14,16H2,1-3H3/b23-15+/t20-,21+,22+/m0/s1.
What are the key properties of 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone?
1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 177449830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).