1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

C23H33NO5 — CID 22246544

IUPAC1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OCC1C2CCCC21
InChIInChI=1S/C23H33NO5/c1-14(26)23(2)13-24(22(27)11-25)10-19(23)15-7-8-20(28-3)21(9-15)29-12-18-16-5-4-6-17(16)18/h7-9,14,16-19,25-26H,4-6,10-13H2,1-3H3
InChIKeyCQUSGQRVHCERSD-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 22246544) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID22246544
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OCC1C2CCCC21
InChIInChI=1S/C23H33NO5/c1-14(26)23(2)13-24(22(27)11-25)10-19(23)15-7-8-20(28-3)21(9-15)29-12-18-16-5-4-6-17(16)18/h7-9,14,16-19,25-26H,4-6,10-13H2,1-3H3
InChIKeyCQUSGQRVHCERSD-UHFFFAOYSA-N
XLogP2.43
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (CID 22246544) is 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is COc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OCC1C2CCCC21.
What is the InChIKey of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is CQUSGQRVHCERSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-14(26)23(2)13-24(22(27)11-25)10-19(23)15-7-8-20(28-3)21(9-15)29-12-18-16-5-4-6-17(16)18/h7-9,14,16-19,25-26H,4-6,10-13H2,1-3H3.
What are the key properties of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 403.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22246544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).