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

C21H27N3O — CID 3234453

IUPAC(1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIInChI=1S/C21H27N3O/c1-22-13-5-8-19(22)20(25)24-16-11-21(12-17-24)9-14-23(15-10-21)18-6-3-2-4-7-18/h2-8,13H,9-12,14-17H2,1H3
InChIKeyLQCUSIXNFFYSHK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.55
Rot. Bonds2

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

(1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (PubChem CID 3234453) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
PubChem CID3234453
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIInChI=1S/C21H27N3O/c1-22-13-5-8-19(22)20(25)24-16-11-21(12-17-24)9-14-23(15-10-21)18-6-3-2-4-7-18/h2-8,13H,9-12,14-17H2,1H3
InChIKeyLQCUSIXNFFYSHK-UHFFFAOYSA-N
XLogP3.55
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (CID 3234453) is (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2.
What is the InChIKey of (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The InChIKey is LQCUSIXNFFYSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-22-13-5-8-19(22)20(25)24-16-11-21(12-17-24)9-14-23(15-10-21)18-6-3-2-4-7-18/h2-8,13H,9-12,14-17H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
(1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-(9-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is sourced from PubChem (CID 3234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).