N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

C26H34N2O3 — CID 122484569

IUPACN-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESCOc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)CC2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H34N2O3/c1-31-23-12-10-21(11-13-23)26(30)24(18-28-14-4-5-15-28)27-25(29)17-19-8-9-20-6-2-3-7-22(20)16-19/h2-3,6-7,10-13,19,24,26,30H,4-5,8-9,14-18H2,1H3,(H,27,29)/t19?,24-,26-/m1/s1
InChIKeyXOZDARVBAMIBDV-ZMLLOXGZSA-N
MW422.57 g/mol
LogP3.50
Rot. Bonds8

About N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (PubChem CID 122484569) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
PubChem CID122484569
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESCOc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)CC2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H34N2O3/c1-31-23-12-10-21(11-13-23)26(30)24(18-28-14-4-5-15-28)27-25(29)17-19-8-9-20-6-2-3-7-22(20)16-19/h2-3,6-7,10-13,19,24,26,30H,4-5,8-9,14-18H2,1H3,(H,27,29)/t19?,24-,26-/m1/s1
InChIKeyXOZDARVBAMIBDV-ZMLLOXGZSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The IUPAC name of N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (CID 122484569) is N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.
What is the SMILES notation for N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The canonical SMILES for N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is COc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)CC2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The InChIKey is XOZDARVBAMIBDV-ZMLLOXGZSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-31-23-12-10-21(11-13-23)26(30)24(18-28-14-4-5-15-28)27-25(29)17-19-8-9-20-6-2-3-7-22(20)16-19/h2-3,6-7,10-13,19,24,26,30H,4-5,8-9,14-18H2,1H3,(H,27,29)/t19?,24-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide has a molecular weight of 422.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is sourced from PubChem (CID 122484569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).