9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane

C18H26ClNO3 — CID 77084341

IUPAC9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane
SMILESCOc1cc(CN2CCCC3(CCCO3)CC2)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO3/c1-21-16-12-14(11-15(19)17(16)22-2)13-20-8-3-5-18(7-9-20)6-4-10-23-18/h11-12H,3-10,13H2,1-2H3
InChIKeyGCDXTPZESBGCPY-UHFFFAOYSA-N
MW339.86 g/mol
LogP3.89
Rot. Bonds4

About 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane

9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane (PubChem CID 77084341) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane
PubChem CID77084341
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane
SMILESCOc1cc(CN2CCCC3(CCCO3)CC2)cc(Cl)c1OC
InChIInChI=1S/C18H26ClNO3/c1-21-16-12-14(11-15(19)17(16)22-2)13-20-8-3-5-18(7-9-20)6-4-10-23-18/h11-12H,3-10,13H2,1-2H3
InChIKeyGCDXTPZESBGCPY-UHFFFAOYSA-N
XLogP3.89
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(5-methoxy-7-methyl-1H-indazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 174347125
(4R)-8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202571
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[3.4]octane
CID 97159672
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
(5S)-7-[(3-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97374289
(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70713874
(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The IUPAC name of 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane (CID 77084341) is 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane.
What is the SMILES notation for 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The canonical SMILES for 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane is COc1cc(CN2CCCC3(CCCO3)CC2)cc(Cl)c1OC.
What is the InChIKey of 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The InChIKey is GCDXTPZESBGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-21-16-12-14(11-15(19)17(16)22-2)13-20-8-3-5-18(7-9-20)6-4-10-23-18/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane has a molecular weight of 339.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[4.6]undecane is sourced from PubChem (CID 77084341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).