[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C22H32N2O3 — CID 70769774

IUPAC[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4)CCCC2)cc1OC
InChIInChI=1S/C22H32N2O3/c1-23-13-16-6-8-18(23)15-24(14-16)21(25)22(10-4-5-11-22)17-7-9-19(26-2)20(12-17)27-3/h7,9,12,16,18H,4-6,8,10-11,13-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyHWEXMXACRLDGCC-SJLPKXTDSA-N
MW372.51 g/mol
LogP3.07
Rot. Bonds4

About [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 70769774) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID70769774
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4)CCCC2)cc1OC
InChIInChI=1S/C22H32N2O3/c1-23-13-16-6-8-18(23)15-24(14-16)21(25)22(10-4-5-11-22)17-7-9-19(26-2)20(12-17)27-3/h7,9,12,16,18H,4-6,8,10-11,13-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyHWEXMXACRLDGCC-SJLPKXTDSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 70769774) is [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is COc1ccc(C2(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4)CCCC2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is HWEXMXACRLDGCC-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-23-13-16-6-8-18(23)15-24(14-16)21(25)22(10-4-5-11-22)17-7-9-19(26-2)20(12-17)27-3/h7,9,12,16,18H,4-6,8,10-11,13-15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 372.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 70769774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).