(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone

C22H27N3O — CID 52942497

IUPAC(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H27N3O/c26-21(20-7-4-12-23-17-20)25-15-10-22(11-16-25)8-13-24(14-9-22)18-19-5-2-1-3-6-19/h1-7,12,17H,8-11,13-16,18H2
InChIKeyVMVVEALWGMZVMD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.60
Rot. Bonds3

About (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone

(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone (PubChem CID 52942497) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone
PubChem CID52942497
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H27N3O/c26-21(20-7-4-12-23-17-20)25-15-10-22(11-16-25)8-13-24(14-9-22)18-19-5-2-1-3-6-19/h1-7,12,17H,8-11,13-16,18H2
InChIKeyVMVVEALWGMZVMD-UHFFFAOYSA-N
XLogP3.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone?
The IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone (CID 52942497) is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone?
The InChIKey is VMVVEALWGMZVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c26-21(20-7-4-12-23-17-20)25-15-10-22(11-16-25)8-13-24(14-9-22)18-19-5-2-1-3-6-19/h1-7,12,17H,8-11,13-16,18H2.
What are the key properties of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone?
(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyridin-3-ylmethanone is sourced from PubChem (CID 52942497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).