methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C19H25N3O2 — CID 3233385

IUPACmethyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-17-4-2-16(14-20)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyMVVJWBNJBLIQCI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.00
Rot. Bonds2

About methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3233385) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3233385
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namemethyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-17-4-2-16(14-20)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyMVVJWBNJBLIQCI-UHFFFAOYSA-N
XLogP3.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3233385) is methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is MVVJWBNJBLIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-17-4-2-16(14-20)3-5-17/h2-5H,6-13,15H2,1H3.
What are the key properties of methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3233385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).