1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone

C21H28N4O — CID 118739811

IUPAC1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
SMILESCn1cccc1CN1CCC2(CCCN(C(=O)Cc3cccnc3)C2)C1
InChIInChI=1S/C21H28N4O/c1-23-10-3-6-19(23)15-24-12-8-21(16-24)7-4-11-25(17-21)20(26)13-18-5-2-9-22-14-18/h2-3,5-6,9-10,14H,4,7-8,11-13,15-17H2,1H3
InChIKeyQPMFNQKUSYWGBM-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone

1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone (PubChem CID 118739811) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
PubChem CID118739811
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
SMILESCn1cccc1CN1CCC2(CCCN(C(=O)Cc3cccnc3)C2)C1
InChIInChI=1S/C21H28N4O/c1-23-10-3-6-19(23)15-24-12-8-21(16-24)7-4-11-25(17-21)20(26)13-18-5-2-9-22-14-18/h2-3,5-6,9-10,14H,4,7-8,11-13,15-17H2,1H3
InChIKeyQPMFNQKUSYWGBM-UHFFFAOYSA-N
XLogP2.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone (CID 118739811) is 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone is Cn1cccc1CN1CCC2(CCCN(C(=O)Cc3cccnc3)C2)C1.
What is the InChIKey of 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone?
The InChIKey is QPMFNQKUSYWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-23-10-3-6-19(23)15-24-12-8-21(16-24)7-4-11-25(17-21)20(26)13-18-5-2-9-22-14-18/h2-3,5-6,9-10,14H,4,7-8,11-13,15-17H2,1H3.
What are the key properties of 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone?
1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone has a molecular weight of 352.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 118739811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).