[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone

C21H28N4O — CID 97450472

IUPAC[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
SMILESCn1cccc1CN1CCC2(CCCN(C(=O)c3cccnc3)C2)CC1
InChIInChI=1S/C21H28N4O/c1-23-11-3-6-19(23)16-24-13-8-21(9-14-24)7-4-12-25(17-21)20(26)18-5-2-10-22-15-18/h2-3,5-6,10-11,15H,4,7-9,12-14,16-17H2,1H3
InChIKeyDBXUUASIJPIBNM-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.94
Rot. Bonds3

About [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone

[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone (PubChem CID 97450472) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
PubChem CID97450472
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
SMILESCn1cccc1CN1CCC2(CCCN(C(=O)c3cccnc3)C2)CC1
InChIInChI=1S/C21H28N4O/c1-23-11-3-6-19(23)16-24-13-8-21(9-14-24)7-4-12-25(17-21)20(26)18-5-2-10-22-15-18/h2-3,5-6,10-11,15H,4,7-9,12-14,16-17H2,1H3
InChIKeyDBXUUASIJPIBNM-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

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone (CID 97450472) is [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone is Cn1cccc1CN1CCC2(CCCN(C(=O)c3cccnc3)C2)CC1.
What is the InChIKey of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The InChIKey is DBXUUASIJPIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-23-11-3-6-19(23)16-24-13-8-21(9-14-24)7-4-12-25(17-21)20(26)18-5-2-10-22-15-18/h2-3,5-6,10-11,15H,4,7-9,12-14,16-17H2,1H3.
What are the key properties of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone 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 [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97450472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).