5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid

C30H32N4O3 — CID 171792234

IUPAC5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)NC(C)c1cc(-c2cc(C(=O)O)c[nH]2)cc2ccccc12
InChIInChI=1S/C30H32N4O3/c1-19-8-9-24(34-12-10-33(3)11-13-34)17-26(19)29(35)32-20(2)27-15-22(14-21-6-4-5-7-25(21)27)28-16-23(18-31-28)30(36)37/h4-9,14-18,20,31H,10-13H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyDKXXPBFWGQNVGN-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.08
Rot. Bonds6

About 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid

5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 171792234) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID171792234
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)NC(C)c1cc(-c2cc(C(=O)O)c[nH]2)cc2ccccc12
InChIInChI=1S/C30H32N4O3/c1-19-8-9-24(34-12-10-33(3)11-13-34)17-26(19)29(35)32-20(2)27-15-22(14-21-6-4-5-7-25(21)27)28-16-23(18-31-28)30(36)37/h4-9,14-18,20,31H,10-13H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyDKXXPBFWGQNVGN-UHFFFAOYSA-N
XLogP5.08
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
CID 165116211
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-(4-phenylthiophen-2-yl)ethyl]benzamide
CID 165116027
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115965
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165115986
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116022
4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 165115795
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165116284
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66889875
N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 172511816

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid (CID 171792234) is 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC(C)c1cc(-c2cc(C(=O)O)c[nH]2)cc2ccccc12.
What is the InChIKey of 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is DKXXPBFWGQNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-19-8-9-24(34-12-10-33(3)11-13-34)17-26(19)29(35)32-20(2)27-15-22(14-21-6-4-5-7-25(21)27)28-16-23(18-31-28)30(36)37/h4-9,14-18,20,31H,10-13H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid?
5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 171792234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).