[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H31NO7 — CID 57205553

IUPAC[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCO)(C3=COC(Cc4ccccc4)O3)C2)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-30-20-14-19(15-21(31-2)24(20)32-3)25(29)27-11-9-26(17-27,10-12-28)22-16-33-23(34-22)13-18-7-5-4-6-8-18/h4-8,14-16,23,28H,9-13,17H2,1-3H3
InChIKeyJWSWYVBGIUYHEC-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.38
Rot. Bonds9

About [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 57205553) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID57205553
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCO)(C3=COC(Cc4ccccc4)O3)C2)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-30-20-14-19(15-21(31-2)24(20)32-3)25(29)27-11-9-26(17-27,10-12-28)22-16-33-23(34-22)13-18-7-5-4-6-8-18/h4-8,14-16,23,28H,9-13,17H2,1-3H3
InChIKeyJWSWYVBGIUYHEC-UHFFFAOYSA-N
XLogP3.38
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945097
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 120804131
[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333438
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 57205553) is [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCO)(C3=COC(Cc4ccccc4)O3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is JWSWYVBGIUYHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-30-20-14-19(15-21(31-2)24(20)32-3)25(29)27-11-9-26(17-27,10-12-28)22-16-33-23(34-22)13-18-7-5-4-6-8-18/h4-8,14-16,23,28H,9-13,17H2,1-3H3.
What are the key properties of [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 469.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 57205553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).