cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

C18H34N2O3 — CID 72915518

IUPACcycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)C2CCCCCC2)C[C@@H]1CO
InChIInChI=1S/C18H34N2O3/c1-19(9-10-23-2)11-16-12-20(13-17(16)14-21)18(22)15-7-5-3-4-6-8-15/h15-17,21H,3-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyNFXWQHGGHXZZLC-IAGOWNOFSA-N
MW326.48 g/mol
LogP1.60
Rot. Bonds7

About cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 72915518) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID72915518
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Namecycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)C2CCCCCC2)C[C@@H]1CO
InChIInChI=1S/C18H34N2O3/c1-19(9-10-23-2)11-16-12-20(13-17(16)14-21)18(22)15-7-5-3-4-6-8-15/h15-17,21H,3-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyNFXWQHGGHXZZLC-IAGOWNOFSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 72915518) is cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)C2CCCCCC2)C[C@@H]1CO.
What is the InChIKey of cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NFXWQHGGHXZZLC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-19(9-10-23-2)11-16-12-20(13-17(16)14-21)18(22)15-7-5-3-4-6-8-15/h15-17,21H,3-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 326.48 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72915518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).