(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C21H28N4O — CID 3235427

IUPAC(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C21H28N4O/c1-23-12-2-3-19(23)20(26)25-15-8-21(9-16-25)6-13-24(14-7-21)17-18-4-10-22-11-5-18/h2-5,10-12H,6-9,13-17H2,1H3
InChIKeyOBKBGTZPICBCBT-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.94
Rot. Bonds3

About (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3235427) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID3235427
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCn1cccc1C(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C21H28N4O/c1-23-12-2-3-19(23)20(26)25-15-8-21(9-16-25)6-13-24(14-7-21)17-18-4-10-22-11-5-18/h2-5,10-12H,6-9,13-17H2,1H3
InChIKeyOBKBGTZPICBCBT-UHFFFAOYSA-N
XLogP2.94
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-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 (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3235427) is (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is OBKBGTZPICBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-23-12-2-3-19(23)20(26)25-15-8-21(9-16-25)6-13-24(14-7-21)17-18-4-10-22-11-5-18/h2-5,10-12H,6-9,13-17H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3235427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).