[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

C26H28N6O5 — CID 71138753

IUPAC[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N6O5/c33-25(34)30-26(11-2-12-26)18-5-7-19(8-6-18)28-24-22(32(35)36)9-10-23(29-24)27-20-3-1-4-21(17-20)31-13-15-37-16-14-31/h1,3-10,17,30H,2,11-16H2,(H,33,34)(H2,27,28,29)
InChIKeyCRSXNEGJBVKZLL-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.96
Rot. Bonds8

About [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138753) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
PubChem CID71138753
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Name[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N6O5/c33-25(34)30-26(11-2-12-26)18-5-7-19(8-6-18)28-24-22(32(35)36)9-10-23(29-24)27-20-3-1-4-21(17-20)31-13-15-37-16-14-31/h1,3-10,17,30H,2,11-16H2,(H,33,34)(H2,27,28,29)
InChIKeyCRSXNEGJBVKZLL-UHFFFAOYSA-N
XLogP4.96
TPSA141.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (CID 71138753) is [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The InChIKey is CRSXNEGJBVKZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c33-25(34)30-26(11-2-12-26)18-5-7-19(8-6-18)28-24-22(32(35)36)9-10-23(29-24)27-20-3-1-4-21(17-20)31-13-15-37-16-14-31/h1,3-10,17,30H,2,11-16H2,(H,33,34)(H2,27,28,29).
What are the key properties of [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).