3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one

C19H21Cl2NO3 — CID 123536716

IUPAC3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one
SMILESCC#Cc1cc(Cl)c(C2C(=O)NC3(CCC(OC)CC3)C2O)c(Cl)c1
InChIInChI=1S/C19H21Cl2NO3/c1-3-4-11-9-13(20)15(14(21)10-11)16-17(23)19(22-18(16)24)7-5-12(25-2)6-8-19/h9-10,12,16-17,23H,5-8H2,1-2H3,(H,22,24)
InChIKeyMDAXWQNIDWFWMV-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.27
Rot. Bonds2

About 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one

3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one (PubChem CID 123536716) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one
PubChem CID123536716
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one
SMILESCC#Cc1cc(Cl)c(C2C(=O)NC3(CCC(OC)CC3)C2O)c(Cl)c1
InChIInChI=1S/C19H21Cl2NO3/c1-3-4-11-9-13(20)15(14(21)10-11)16-17(23)19(22-18(16)24)7-5-12(25-2)6-8-19/h9-10,12,16-17,23H,5-8H2,1-2H3,(H,22,24)
InChIKeyMDAXWQNIDWFWMV-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]decan-2-one
CID 91363989
3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one
CID 123623485
3-(4-chloro-2,6-diethylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-diol
CID 163733026
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084
3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 91599739
3-(2-ethyl-4,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]decan-2-one
CID 143050037
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
1-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-ol
CID 113414556
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one (CID 123536716) is 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one is CC#Cc1cc(Cl)c(C2C(=O)NC3(CCC(OC)CC3)C2O)c(Cl)c1.
What is the InChIKey of 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one?
The InChIKey is MDAXWQNIDWFWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-3-4-11-9-13(20)15(14(21)10-11)16-17(23)19(22-18(16)24)7-5-12(25-2)6-8-19/h9-10,12,16-17,23H,5-8H2,1-2H3,(H,22,24).
What are the key properties of 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one?
3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one has a molecular weight of 382.29 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 123536716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).