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

C23H31N3O2 — CID 3234577

IUPAC[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIInChI=1S/C23H31N3O2/c1-24-13-5-8-20(24)22(27)26-15-11-23(12-16-26)10-6-14-25(18-23)17-19-7-3-4-9-21(19)28-2/h3-5,7-9,13H,6,10-12,14-18H2,1-2H3
InChIKeyYCWYRXAGJVJEOE-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.55
Rot. Bonds4

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

[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3234577) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3234577
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIInChI=1S/C23H31N3O2/c1-24-13-5-8-20(24)22(27)26-15-11-23(12-16-26)10-6-14-25(18-23)17-19-7-3-4-9-21(19)28-2/h3-5,7-9,13H,6,10-12,14-18H2,1-2H3
InChIKeyYCWYRXAGJVJEOE-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 [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone (CID 3234577) is [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone is COc1ccccc1CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is YCWYRXAGJVJEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-24-13-5-8-20(24)22(27)26-15-11-23(12-16-26)10-6-14-25(18-23)17-19-7-3-4-9-21(19)28-2/h3-5,7-9,13H,6,10-12,14-18H2,1-2H3.
What are the key properties of [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone?
[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-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 [2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).