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

C25H30ClNO4 — CID 155576355

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H30ClNO4/c1-6-7-16-12-17(26)21(20(13-16)31-5)22-18(28)14-25(15-19(22)29)8-10-27(11-9-25)23(30)24(2,3)4/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyMJKWNNBUXOBNES-UHFFFAOYSA-N
MW443.97 g/mol
LogP4.39
Rot. Bonds2

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

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576355) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576355
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C25H30ClNO4/c1-6-7-16-12-17(26)21(20(13-16)31-5)22-18(28)14-25(15-19(22)29)8-10-27(11-9-25)23(30)24(2,3)4/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyMJKWNNBUXOBNES-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 155576355) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)C)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is MJKWNNBUXOBNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4/c1-6-7-16-12-17(26)21(20(13-16)31-5)22-18(28)14-25(15-19(22)29)8-10-27(11-9-25)23(30)24(2,3)4/h12-13,22H,8-11,14-15H2,1-5H3.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 443.97 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 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-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).