8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

C26H31N3O3 — CID 110066252

IUPAC8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCN1CCN(Cc2cccn2-c2ccc(OC)cc2)CCOc2ccccc2CC1=O
InChIInChI=1S/C26H31N3O3/c1-3-28-16-15-27(17-18-32-25-9-5-4-7-21(25)19-26(28)30)20-23-8-6-14-29(23)22-10-12-24(31-2)13-11-22/h4-14H,3,15-20H2,1-2H3
InChIKeyFJUIXEQGVRHVFH-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.77
Rot. Bonds5

About 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (PubChem CID 110066252) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
PubChem CID110066252
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCN1CCN(Cc2cccn2-c2ccc(OC)cc2)CCOc2ccccc2CC1=O
InChIInChI=1S/C26H31N3O3/c1-3-28-16-15-27(17-18-32-25-9-5-4-7-21(25)19-26(28)30)20-23-8-6-14-29(23)22-10-12-24(31-2)13-11-22/h4-14H,3,15-20H2,1-2H3
InChIKeyFJUIXEQGVRHVFH-UHFFFAOYSA-N
XLogP3.77
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one with MolForge

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Related Compounds

8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066277
8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110075463
6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066520
13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110066639
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
15-(4-methoxyphenyl)-2,5,12,18-tetraoxa-15-azatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
CID 101382430
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067222
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 46493015
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one
CID 110067231
6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 18129465
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (CID 110066252) is 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is CCN1CCN(Cc2cccn2-c2ccc(OC)cc2)CCOc2ccccc2CC1=O.
What is the InChIKey of 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is FJUIXEQGVRHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-28-16-15-27(17-18-32-25-9-5-4-7-21(25)19-26(28)30)20-23-8-6-14-29(23)22-10-12-24(31-2)13-11-22/h4-14H,3,15-20H2,1-2H3.
What are the key properties of 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 433.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 110066252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).