(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol

C30H37NO7 — CID 155510731

IUPAC(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc(C(O)[C@@H](C)Oc2ccc([C@@H]3CCN(c4ccc(OC)c(OC)c4)C3)cc2OC)cc1OC
InChIInChI=1S/C30H37NO7/c1-19(30(32)21-8-10-24(33-2)27(16-21)35-4)38-26-11-7-20(15-28(26)36-5)22-13-14-31(18-22)23-9-12-25(34-3)29(17-23)37-6/h7-12,15-17,19,22,30,32H,13-14,18H2,1-6H3/t19-,22-,30?/m1/s1
InChIKeyBUOGXUROHUPRLI-UUZAFOFNSA-N
MW523.63 g/mol
LogP5.22
Rot. Bonds11

About (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol

(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 155510731) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol
PubChem CID155510731
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc(C(O)[C@@H](C)Oc2ccc([C@@H]3CCN(c4ccc(OC)c(OC)c4)C3)cc2OC)cc1OC
InChIInChI=1S/C30H37NO7/c1-19(30(32)21-8-10-24(33-2)27(16-21)35-4)38-26-11-7-20(15-28(26)36-5)22-13-14-31(18-22)23-9-12-25(34-3)29(17-23)37-6/h7-12,15-17,19,22,30,32H,13-14,18H2,1-6H3/t19-,22-,30?/m1/s1
InChIKeyBUOGXUROHUPRLI-UUZAFOFNSA-N
XLogP5.22
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol?
The IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol (CID 155510731) is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol?
The canonical SMILES for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol is COc1ccc(C(O)[C@@H](C)Oc2ccc([C@@H]3CCN(c4ccc(OC)c(OC)c4)C3)cc2OC)cc1OC.
What is the InChIKey of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol?
The InChIKey is BUOGXUROHUPRLI-UUZAFOFNSA-N. The full InChI is InChI=1S/C30H37NO7/c1-19(30(32)21-8-10-24(33-2)27(16-21)35-4)38-26-11-7-20(15-28(26)36-5)22-13-14-31(18-22)23-9-12-25(34-3)29(17-23)37-6/h7-12,15-17,19,22,30,32H,13-14,18H2,1-6H3/t19-,22-,30?/m1/s1.
What are the key properties of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol?
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 523.63 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3S)-1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 155510731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).