butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate

C25H30BrN5O4 — CID 175879467

IUPACbutyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cc(NN3C(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1
InChIInChI=1S/C25H30BrN5O4/c1-4-5-12-35-25(34)30-10-8-29(9-11-30)15-18-13-22(27-21-14-19(26)6-7-20(18)21)28-31-23(32)16(2)17(3)24(31)33/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,27,28)
InChIKeySPAHQKAEKNLHDN-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.08
Rot. Bonds7

About butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate

butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 175879467) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID175879467
Molecular FormulaC25H30BrN5O4
Molecular Weight544.45 g/mol
Exact Mass543.15
IUPAC Namebutyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cc(NN3C(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1
InChIInChI=1S/C25H30BrN5O4/c1-4-5-12-35-25(34)30-10-8-29(9-11-30)15-18-13-22(27-21-14-19(26)6-7-20(18)21)28-31-23(32)16(2)17(3)24(31)33/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,27,28)
InChIKeySPAHQKAEKNLHDN-UHFFFAOYSA-N
XLogP4.08
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
CID 59840831
tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 91299709
1-[[7-bromo-4-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione;3-methoxybenzaldehyde
CID 143772229
4-[4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)amino]quinolin-4-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 68720783
butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate
CID 90768051
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
CID 143772107
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate
CID 172818514
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (CID 175879467) is butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cc2cc(NN3C(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1.
What is the InChIKey of butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SPAHQKAEKNLHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O4/c1-4-5-12-35-25(34)30-10-8-29(9-11-30)15-18-13-22(27-21-14-19(26)6-7-20(18)21)28-31-23(32)16(2)17(3)24(31)33/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,27,28).
What are the key properties of butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175879467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).