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

C24H27N3O2 — CID 3233102

IUPACphenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1
InChIInChI=1S/C24H27N3O2/c25-18-20-6-8-21(9-7-20)19-26-14-10-24(11-15-26)12-16-27(17-13-24)23(28)29-22-4-2-1-3-5-22/h1-9H,10-17,19H2
InChIKeySPCWLHVAJABZJD-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.44
Rot. Bonds3

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

phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3233102) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namephenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3233102
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Namephenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1
InChIInChI=1S/C24H27N3O2/c25-18-20-6-8-21(9-7-20)19-26-14-10-24(11-15-26)12-16-27(17-13-24)23(28)29-22-4-2-1-3-5-22/h1-9H,10-17,19H2
InChIKeySPCWLHVAJABZJD-UHFFFAOYSA-N
XLogP4.44
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3233102) is phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1.
What is the InChIKey of phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is SPCWLHVAJABZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c25-18-20-6-8-21(9-7-20)19-26-14-10-24(11-15-26)12-16-27(17-13-24)23(28)29-22-4-2-1-3-5-22/h1-9H,10-17,19H2.
What are the key properties of phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3233102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).