9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C21H25N3O3 — CID 56911018

IUPAC9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1cc(C(=O)N2CCCC3(CC2)CNC(=O)O3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-11-6-9-21(10-12-23)14-22-20(26)27-21/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyLHMYRAKADJOHDQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.20
Rot. Bonds2

About 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56911018) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56911018
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1cc(C(=O)N2CCCC3(CC2)CNC(=O)O3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-11-6-9-21(10-12-23)14-22-20(26)27-21/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyLHMYRAKADJOHDQ-UHFFFAOYSA-N
XLogP3.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5R)-9-(2-methylfuran-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724610
8-(2-chlorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668800
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95715470
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720
9-(indolizine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 162626144
(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95712680
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
(5R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717146
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 56547140
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081
9-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56905303

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56911018) is 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1cc(C(=O)N2CCCC3(CC2)CNC(=O)O3)c(C)n1-c1ccccc1.
What is the InChIKey of 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LHMYRAKADJOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-11-6-9-21(10-12-23)14-22-20(26)27-21/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56911018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).