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

C23H31N3O2 — CID 3233696

IUPAC[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccn1C)CC2
InChIInChI=1S/C23H31N3O2/c1-24-13-5-7-20(24)22(27)26-16-11-23(12-17-26)9-14-25(15-10-23)18-19-6-3-4-8-21(19)28-2/h3-8,13H,9-12,14-18H2,1-2H3
InChIKeyXUQLYYULCFWLNG-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.55
Rot. Bonds4

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

[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3233696) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3233696
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccn1C)CC2
InChIInChI=1S/C23H31N3O2/c1-24-13-5-7-20(24)22(27)26-16-11-23(12-17-26)9-14-25(15-10-23)18-19-6-3-4-8-21(19)28-2/h3-8,13H,9-12,14-18H2,1-2H3
InChIKeyXUQLYYULCFWLNG-UHFFFAOYSA-N
XLogP3.55
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone (CID 3233696) is [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone is COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccn1C)CC2.
What is the InChIKey of [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is XUQLYYULCFWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-24-13-5-7-20(24)22(27)26-16-11-23(12-17-26)9-14-25(15-10-23)18-19-6-3-4-8-21(19)28-2/h3-8,13H,9-12,14-18H2,1-2H3.
What are the key properties of [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone?
[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 381.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3233696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).