[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate

C29H25N5O5 — CID 166384890

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnn1-c1cccc2cccnc12
InChIInChI=1S/C29H25N5O5/c1-17-12-22(18(2)33(17)14-20-9-10-25-26(13-20)39-16-38-25)24(35)15-37-29(36)27-19(3)34(32-31-27)23-8-4-6-21-7-5-11-30-28(21)23/h4-13H,14-16H2,1-3H3
InChIKeyCVHIBIVCJVWSKK-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.36
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate (PubChem CID 166384890) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate
PubChem CID166384890
Molecular FormulaC29H25N5O5
Molecular Weight523.55 g/mol
Exact Mass523.19
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnn1-c1cccc2cccnc12
InChIInChI=1S/C29H25N5O5/c1-17-12-22(18(2)33(17)14-20-9-10-25-26(13-20)39-16-38-25)24(35)15-37-29(36)27-19(3)34(32-31-27)23-8-4-6-21-7-5-11-30-28(21)23/h4-13H,14-16H2,1-3H3
InChIKeyCVHIBIVCJVWSKK-UHFFFAOYSA-N
XLogP4.36
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2545576
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2103069
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4783423

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate (CID 166384890) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate is Cc1c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnn1-c1cccc2cccnc12.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate?
The InChIKey is CVHIBIVCJVWSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-17-12-22(18(2)33(17)14-20-9-10-25-26(13-20)39-16-38-25)24(35)15-37-29(36)27-19(3)34(32-31-27)23-8-4-6-21-7-5-11-30-28(21)23/h4-13H,14-16H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-quinolin-8-yltriazole-4-carboxylate is sourced from PubChem (CID 166384890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).