4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C23H26N4O4 — CID 139550942

IUPAC4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C23H26N4O4/c1-25-12-13-27(20(28)14-25)19-5-3-4-18-17(19)10-11-26(2)21(18)22(29)24-16-8-6-15(7-9-16)23(30)31/h3-9,21H,10-14H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyFNTVACIKMRKSNL-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.83
Rot. Bonds4

About 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139550942) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID139550942
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C23H26N4O4/c1-25-12-13-27(20(28)14-25)19-5-3-4-18-17(19)10-11-26(2)21(18)22(29)24-16-8-6-15(7-9-16)23(30)31/h3-9,21H,10-14H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyFNTVACIKMRKSNL-UHFFFAOYSA-N
XLogP1.83
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(1R)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121285382
4-[[(1S)-2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121285383
4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348945
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 171400012
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
(Z)-2-amino-3-(2-fluoro-3-methylanilino)prop-2-enal;ethane;4-[[5-(2-fluoro-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 144729343
4-[[(3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056533
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348960
4-(cyclopropanecarbonylamino)-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 55359299
4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-piperidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121360773
4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 71549127

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139550942) is 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(c2cccc3c2CCN(C)C3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1.
What is the InChIKey of 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is FNTVACIKMRKSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-12-13-27(20(28)14-25)19-5-3-4-18-17(19)10-11-26(2)21(18)22(29)24-16-8-6-15(7-9-16)23(30)31/h3-9,21H,10-14H2,1-2H3,(H,24,29)(H,30,31).
What are the key properties of 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 422.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139550942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).