(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

C30H35N3O7S — CID 155356075

IUPAC(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC(OC)C(Oc2cccc(CS(=O)(=O)N3CCCC3c3ccccn3)c2)C1
InChIInChI=1S/C30H35N3O7S/c1-37-25-13-7-14-26(38-2)29(25)30(34)32-18-27(39-3)28(19-32)40-22-10-6-9-21(17-22)20-41(35,36)33-16-8-12-24(33)23-11-4-5-15-31-23/h4-7,9-11,13-15,17,24,27-28H,8,12,16,18-20H2,1-3H3
InChIKeyGXRWBLVAPBOQML-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.68
Rot. Bonds10

About (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 155356075) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
PubChem CID155356075
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC Name(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC(OC)C(Oc2cccc(CS(=O)(=O)N3CCCC3c3ccccn3)c2)C1
InChIInChI=1S/C30H35N3O7S/c1-37-25-13-7-14-26(38-2)29(25)30(34)32-18-27(39-3)28(19-32)40-22-10-6-9-21(17-22)20-41(35,36)33-16-8-12-24(33)23-11-4-5-15-31-23/h4-7,9-11,13-15,17,24,27-28H,8,12,16,18-20H2,1-3H3
InChIKeyGXRWBLVAPBOQML-UHFFFAOYSA-N
XLogP3.68
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 155356075) is (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CC(OC)C(Oc2cccc(CS(=O)(=O)N3CCCC3c3ccccn3)c2)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is GXRWBLVAPBOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-37-25-13-7-14-26(38-2)29(25)30(34)32-18-27(39-3)28(19-32)40-22-10-6-9-21(17-22)20-41(35,36)33-16-8-12-24(33)23-11-4-5-15-31-23/h4-7,9-11,13-15,17,24,27-28H,8,12,16,18-20H2,1-3H3.
What are the key properties of (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 581.69 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155356075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).