9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride

C20H23Cl2NO3 — CID 155576366

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCNCC3)CC2=O)c(OC)c1.Cl
InChIInChI=1S/C20H22ClNO3.ClH/c1-3-4-13-9-14(21)18(17(10-13)25-2)19-15(23)11-20(12-16(19)24)5-7-22-8-6-20;/h9-10,19,22H,5-8,11-12H2,1-2H3;1H
InChIKeyJDALQXDRYKTBDS-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.53
Rot. Bonds2

About 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride (PubChem CID 155576366) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
PubChem CID155576366
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCNCC3)CC2=O)c(OC)c1.Cl
InChIInChI=1S/C20H22ClNO3.ClH/c1-3-4-13-9-14(21)18(17(10-13)25-2)19-15(23)11-20(12-16(19)24)5-7-22-8-6-20;/h9-10,19,22H,5-8,11-12H2,1-2H3;1H
InChIKeyJDALQXDRYKTBDS-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride (CID 155576366) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCNCC3)CC2=O)c(OC)c1.Cl.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The InChIKey is JDALQXDRYKTBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3.ClH/c1-3-4-13-9-14(21)18(17(10-13)25-2)19-15(23)11-20(12-16(19)24)5-7-22-8-6-20;/h9-10,19,22H,5-8,11-12H2,1-2H3;1H.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride has a molecular weight of 396.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride is sourced from PubChem (CID 155576366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).