[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

C27H30N2O4 — CID 174915552

IUPAC[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
SMILESCCOCc1ncc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C27H30N2O4/c1-4-33-18-23-22(26-24(31-2)11-8-12-25(26)32-3)15-21(16-28-23)27(30)29-14-13-20(17-29)19-9-6-5-7-10-19/h5-12,15-16,20H,4,13-14,17-18H2,1-3H3/t20-/m1/s1
InChIKeyCBQKAVHIUKXZNM-HXUWFJFHSA-N
MW446.55 g/mol
LogP4.93
Rot. Bonds8

About [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 174915552) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
PubChem CID174915552
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
SMILESCCOCc1ncc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C27H30N2O4/c1-4-33-18-23-22(26-24(31-2)11-8-12-25(26)32-3)15-21(16-28-23)27(30)29-14-13-20(17-29)19-9-6-5-7-10-19/h5-12,15-16,20H,4,13-14,17-18H2,1-3H3/t20-/m1/s1
InChIKeyCBQKAVHIUKXZNM-HXUWFJFHSA-N
XLogP4.93
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198127
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197893
(3-methylimidazo[4,5-b]pyridin-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154860646
2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 159163985
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
5-[3-(2-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119137424
(3-phenylpyrrolidin-1-yl)-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146124235
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
2-methoxy-N,N-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 60605685
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (CID 174915552) is [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is CCOCc1ncc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1-c1c(OC)cccc1OC.
What is the InChIKey of [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is CBQKAVHIUKXZNM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-33-18-23-22(26-24(31-2)11-8-12-25(26)32-3)15-21(16-28-23)27(30)29-14-13-20(17-29)19-9-6-5-7-10-19/h5-12,15-16,20H,4,13-14,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?
[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 446.55 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 174915552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).