(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone

C22H29N3O — CID 3235025

IUPAC(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O/c1-23-13-5-8-20(23)21(26)25-16-11-22(12-17-25)9-14-24(15-10-22)18-19-6-3-2-4-7-19/h2-8,13H,9-12,14-18H2,1H3
InChIKeyTVPMDXJNJURBIV-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.54
Rot. Bonds3

About (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone

(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone (PubChem CID 3235025) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone
PubChem CID3235025
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O/c1-23-13-5-8-20(23)21(26)25-16-11-22(12-17-25)9-14-24(15-10-22)18-19-6-3-2-4-7-19/h2-8,13H,9-12,14-18H2,1H3
InChIKeyTVPMDXJNJURBIV-UHFFFAOYSA-N
XLogP3.54
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone 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 (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone (CID 3235025) is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone?
The InChIKey is TVPMDXJNJURBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-23-13-5-8-20(23)21(26)25-16-11-22(12-17-25)9-14-24(15-10-22)18-19-6-3-2-4-7-19/h2-8,13H,9-12,14-18H2,1H3.
What are the key properties of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone?
(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(1-methylpyrrol-2-yl)methanone has a molecular weight of 351.49 g/mol, XLogP of 3.54, 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)-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3235025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).