[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C28H31N3O3S — CID 166686643

IUPAC[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2Cc3cccnc3C2)c1
InChIInChI=1S/C28H31N3O3S/c1-19-9-10-20(2)24(12-19)28(32)30-16-26(33-3)27(17-30)34-23-8-4-6-21(13-23)18-35-31-14-22-7-5-11-29-25(22)15-31/h4-13,26-27H,14-18H2,1-3H3
InChIKeyCXXQFUNMPPUJTK-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.78
Rot. Bonds7

About [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 166686643) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID166686643
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2Cc3cccnc3C2)c1
InChIInChI=1S/C28H31N3O3S/c1-19-9-10-20(2)24(12-19)28(32)30-16-26(33-3)27(17-30)34-23-8-4-6-21(13-23)18-35-31-14-22-7-5-11-29-25(22)15-31/h4-13,26-27H,14-18H2,1-3H3
InChIKeyCXXQFUNMPPUJTK-UHFFFAOYSA-N
XLogP4.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 166686643) is [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2Cc3cccnc3C2)c1.
What is the InChIKey of [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is CXXQFUNMPPUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19-9-10-20(2)24(12-19)28(32)30-16-26(33-3)27(17-30)34-23-8-4-6-21(13-23)18-35-31-14-22-7-5-11-29-25(22)15-31/h4-13,26-27H,14-18H2,1-3H3.
What are the key properties of [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 489.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 166686643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).