3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C20H25N3O — CID 134795687

IUPAC3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1cccc1CN1CCCC2(CC(Cc3ccccc3)=NO2)C1
InChIInChI=1S/C20H25N3O/c1-22-11-5-9-19(22)15-23-12-6-10-20(16-23)14-18(21-24-20)13-17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16H2,1H3
InChIKeyYFVDLXVZZNYDHB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.38
Rot. Bonds4

About 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134795687) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134795687
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1cccc1CN1CCCC2(CC(Cc3ccccc3)=NO2)C1
InChIInChI=1S/C20H25N3O/c1-22-11-5-9-19(22)15-23-12-6-10-20(16-23)14-18(21-24-20)13-17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16H2,1H3
InChIKeyYFVDLXVZZNYDHB-UHFFFAOYSA-N
XLogP3.38
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
3-benzyl-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134790998
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
CID 134791671
CID 134791671
3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 59830365
3-phenyl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787877
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
9-[(1-methylpyrrol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 134075078
1-[(1-methylpyrrol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128979140
1'-benzylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 19045403

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134795687) is 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is Cn1cccc1CN1CCCC2(CC(Cc3ccccc3)=NO2)C1.
What is the InChIKey of 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is YFVDLXVZZNYDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-11-5-9-19(22)15-23-12-6-10-20(16-23)14-18(21-24-20)13-17-7-3-2-4-8-17/h2-5,7-9,11H,6,10,12-16H2,1H3.
What are the key properties of 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 323.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134795687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).