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

C29H34N6O5 — CID 67305096

IUPACtert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C29H34N6O5/c1-28(2,3)34(27(36)37)29(14-5-15-29)20-8-10-21(11-9-20)30-26-24(35(38)39)13-12-23(32-26)22-6-4-7-25(31-22)33-16-18-40-19-17-33/h4,6-13H,5,14-19H2,1-3H3,(H,30,32)(H,36,37)
InChIKeySTNJOSZRVMODCY-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.79
Rot. Bonds7

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

tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 67305096) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
PubChem CID67305096
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Nametert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C29H34N6O5/c1-28(2,3)34(27(36)37)29(14-5-15-29)20-8-10-21(11-9-20)30-26-24(35(38)39)13-12-23(32-26)22-6-4-7-25(31-22)33-16-18-40-19-17-33/h4,6-13H,5,14-19H2,1-3H3,(H,30,32)(H,36,37)
InChIKeySTNJOSZRVMODCY-UHFFFAOYSA-N
XLogP5.79
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
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 tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (CID 67305096) is tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The InChIKey is STNJOSZRVMODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-28(2,3)34(27(36)37)29(14-5-15-29)20-8-10-21(11-9-20)30-26-24(35(38)39)13-12-23(32-26)22-6-4-7-25(31-22)33-16-18-40-19-17-33/h4,6-13H,5,14-19H2,1-3H3,(H,30,32)(H,36,37).
What are the key properties of tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 546.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67305096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).