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

C25H32BrN5O4 — CID 91299709

IUPACtert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1c(C)c(O)n(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)c1O
InChIInChI=1S/C25H32BrN5O4/c1-15-16(2)23(33)31(22(15)32)28-21-12-17(19-7-6-18(26)13-20(19)27-21)14-29-8-10-30(11-9-29)24(34)35-25(3,4)5/h6-7,12-13,32-33H,8-11,14H2,1-5H3,(H,27,28)
InChIKeyPTRCPBMEXHUGLI-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 91299709) has the molecular formula C25H32BrN5O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID91299709
Molecular FormulaC25H32BrN5O4
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Nametert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCc1c(C)c(O)n(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)c1O
InChIInChI=1S/C25H32BrN5O4/c1-15-16(2)23(33)31(22(15)32)28-21-12-17(19-7-6-18(26)13-20(19)27-21)14-29-8-10-30(11-9-29)24(34)35-25(3,4)5/h6-7,12-13,32-33H,8-11,14H2,1-5H3,(H,27,28)
InChIKeyPTRCPBMEXHUGLI-UHFFFAOYSA-N
XLogP4.75
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-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
butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 175879467
tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate
CID 167206067
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate
CID 145020472
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate (CID 91299709) is tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is Cc1c(C)c(O)n(Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Br)cc3n2)c1O.
What is the InChIKey of tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PTRCPBMEXHUGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN5O4/c1-15-16(2)23(33)31(22(15)32)28-21-12-17(19-7-6-18(26)13-20(19)27-21)14-29-8-10-30(11-9-29)24(34)35-25(3,4)5/h6-7,12-13,32-33H,8-11,14H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91299709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).