methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

C24H26N4O3 — CID 3239606

IUPACmethyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1
InChIInChI=1S/C24H26N4O3/c1-3-27-12-14-28(15-13-27)22-18-9-5-4-8-17(18)20(16-25-22)23(29)26-21-11-7-6-10-19(21)24(30)31-2/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)
InChIKeyWUCYLECPMWLREK-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.42
Rot. Bonds5

About methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (PubChem CID 3239606) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
PubChem CID3239606
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1
InChIInChI=1S/C24H26N4O3/c1-3-27-12-14-28(15-13-27)22-18-9-5-4-8-17(18)20(16-25-22)23(29)26-21-11-7-6-10-19(21)24(30)31-2/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)
InChIKeyWUCYLECPMWLREK-UHFFFAOYSA-N
XLogP3.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Bilr-516
CID 69401646
N-(2-fluorophenyl)-1-(piperidin-1-yl)isoquinoline-4-carboxamide
CID 16031303
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
3-[(3-Benzyl-1,2,3,4-tetrahydro-2,4-dioxopyrido[2,3-d]pyrimidin)-1-yl]benzoic acid methyl ester
CID 9930122
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
2-((2S,5R)-2,5-dimethyl-1-(quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048768
2-(1-(Quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048770
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (CID 3239606) is methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is CCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1.
What is the InChIKey of methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is WUCYLECPMWLREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-27-12-14-28(15-13-27)22-18-9-5-4-8-17(18)20(16-25-22)23(29)26-21-11-7-6-10-19(21)24(30)31-2/h4-11,16H,3,12-15H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 418.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-ethylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3239606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).