1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide

C27H27N3O3 — CID 3804742

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc3ccccc3n2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27N3O3/c1-3-4-9-22-26(21-12-11-19-7-5-6-8-20(19)29-21)25(27(28)31)17(2)30(22)15-18-10-13-23-24(14-18)33-16-32-23/h5-8,10-14H,3-4,9,15-16H2,1-2H3,(H2,28,31)
InChIKeyJYNUVNPKYIQNMY-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.23
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide (PubChem CID 3804742) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
PubChem CID3804742
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc3ccccc3n2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27N3O3/c1-3-4-9-22-26(21-12-11-19-7-5-6-8-20(19)29-21)25(27(28)31)17(2)30(22)15-18-10-13-23-24(14-18)33-16-32-23/h5-8,10-14H,3-4,9,15-16H2,1-2H3,(H2,28,31)
InChIKeyJYNUVNPKYIQNMY-UHFFFAOYSA-N
XLogP5.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-5-ethyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3742781
5-butyl-2-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-quinolin-2-ylpyrrole-3-carboxamide
CID 4985747
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3855914
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3466773
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4597085
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 3328859
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3790271
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
CID 2105571
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732538
5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide
CID 3459662
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3287721

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide (CID 3804742) is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide is CCCCc1c(-c2ccc3ccccc3n2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide?
The InChIKey is JYNUVNPKYIQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-4-9-22-26(21-12-11-19-7-5-6-8-20(19)29-21)25(27(28)31)17(2)30(22)15-18-10-13-23-24(14-18)33-16-32-23/h5-8,10-14H,3-4,9,15-16H2,1-2H3,(H2,28,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3804742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).