9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H25N3O2 — CID 97451063

IUPAC9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C20H25N3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17/h2-8,11H,9-10,12-16H2,1H3
InChIKeyLRQFEAYWZPLEJC-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.42
Rot. Bonds3

About 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451063) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451063
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C20H25N3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17/h2-8,11H,9-10,12-16H2,1H3
InChIKeyLRQFEAYWZPLEJC-UHFFFAOYSA-N
XLogP2.42
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(2-chlorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986013
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372508
9-[(2-fluorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985914
10-[(2,4-dimethylphenyl)methyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986318
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
10-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986308
4-(4-fluorophenyl)-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562454
9-[2-(3-hydroxyphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562319
4-(3-fluorophenyl)-10-[(2-methylpyrazol-3-yl)methyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986230
4-phenyl-9-(quinolin-6-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986063
9-[2-(2-methylphenyl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999107
9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567566

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451063) is 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LRQFEAYWZPLEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17/h2-8,11H,9-10,12-16H2,1H3.
What are the key properties of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 339.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).