tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate

C23H26ClN5O5 — CID 142948767

IUPACtert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CCCNc2ccc([N+](=O)[O-])c(N)n2)cc1-c1ccc(Cl)cc1O
InChIInChI=1S/C23H26ClN5O5/c1-23(2,3)34-22(31)17-13-28(12-16(17)15-6-5-14(24)11-19(15)30)10-4-9-26-20-8-7-18(29(32)33)21(25)27-20/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27)
InChIKeyZWWUJONFDGZHCV-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate

tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate (PubChem CID 142948767) has the molecular formula C23H26ClN5O5 and a molecular weight of 487.94 g/mol. Its IUPAC name is tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
PubChem CID142948767
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Nametert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CCCNc2ccc([N+](=O)[O-])c(N)n2)cc1-c1ccc(Cl)cc1O
InChIInChI=1S/C23H26ClN5O5/c1-23(2,3)34-22(31)17-13-28(12-16(17)15-6-5-14(24)11-19(15)30)10-4-9-26-20-8-7-18(29(32)33)21(25)27-20/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27)
InChIKeyZWWUJONFDGZHCV-UHFFFAOYSA-N
XLogP4.86
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate (CID 142948767) is tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate is CC(C)(C)OC(=O)c1cn(CCCNc2ccc([N+](=O)[O-])c(N)n2)cc1-c1ccc(Cl)cc1O.
What is the InChIKey of tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate?
The InChIKey is ZWWUJONFDGZHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-23(2,3)34-22(31)17-13-28(12-16(17)15-6-5-14(24)11-19(15)30)10-4-9-26-20-8-7-18(29(32)33)21(25)27-20/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27).
What are the key properties of tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate?
tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate has a molecular weight of 487.94 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 142948767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).