tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate

C22H26BrN5O4 — CID 168547971

IUPACtert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C22H26BrN5O4/c1-22(2,3)32-21(30)27-9-7-26(8-10-27)17-6-5-15(11-16(17)23)28-13-14(12-24)18(25)19(28)20(29)31-4/h5-6,11,13H,7-10,25H2,1-4H3
InChIKeyPLLGNXSBSRHHOD-UHFFFAOYSA-N
MW504.39 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate (PubChem CID 168547971) has the molecular formula C22H26BrN5O4 and a molecular weight of 504.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
PubChem CID168547971
Molecular FormulaC22H26BrN5O4
Molecular Weight504.39 g/mol
Exact Mass503.12
IUPAC Nametert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C22H26BrN5O4/c1-22(2,3)32-21(30)27-9-7-26(8-10-27)17-6-5-15(11-16(17)23)28-13-14(12-24)18(25)19(28)20(29)31-4/h5-6,11,13H,7-10,25H2,1-4H3
InChIKeyPLLGNXSBSRHHOD-UHFFFAOYSA-N
XLogP3.54
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
CID 168547859
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 168548161
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
methyl 3-amino-4-cyano-1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)pyrrole-2-carboxylate
CID 168546115
dimethyl 3-[3-bromo-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate (CID 168547971) is tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate?
The InChIKey is PLLGNXSBSRHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4/c1-22(2,3)32-21(30)27-9-7-26(8-10-27)17-6-5-15(11-16(17)23)28-13-14(12-24)18(25)19(28)20(29)31-4/h5-6,11,13H,7-10,25H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate has a molecular weight of 504.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168547971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).