(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C20H30N2O4 — CID 70744314

IUPAC(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc3c(cc1OC)OCCO3)C2
InChIInChI=1S/C20H30N2O4/c1-23-6-5-22-12-15-3-4-17(22)14-21(11-15)13-16-9-19-20(10-18(16)24-2)26-8-7-25-19/h9-10,15,17H,3-8,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyMOMWEYYGYGHSNA-DOTOQJQBSA-N
MW362.47 g/mol
LogP2.01
Rot. Bonds6

About (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70744314) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70744314
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc3c(cc1OC)OCCO3)C2
InChIInChI=1S/C20H30N2O4/c1-23-6-5-22-12-15-3-4-17(22)14-21(11-15)13-16-9-19-20(10-18(16)24-2)26-8-7-25-19/h9-10,15,17H,3-8,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyMOMWEYYGYGHSNA-DOTOQJQBSA-N
XLogP2.01
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133111369
(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133127532
(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72845829
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
(4aR,7aS)-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70788059
(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72931699
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
3-butyl-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperazin-2-one
CID 70774796
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
CID 133111250
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70744314) is (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@H]2CC[C@@H]1CN(Cc1cc3c(cc1OC)OCCO3)C2.
What is the InChIKey of (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is MOMWEYYGYGHSNA-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-23-6-5-22-12-15-3-4-17(22)14-21(11-15)13-16-9-19-20(10-18(16)24-2)26-8-7-25-19/h9-10,15,17H,3-8,11-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 362.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70744314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).