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

C25H26N6O5 — CID 67305186

IUPAC[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C25H26N6O5/c32-24(33)29-25(11-2-12-25)17-5-7-18(8-6-17)26-23-21(31(34)35)10-9-20(28-23)19-3-1-4-22(27-19)30-13-15-36-16-14-30/h1,3-10,29H,2,11-16H2,(H,26,28)(H,32,33)
InChIKeyWPZJTNAPPGTKGP-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.28
Rot. Bonds7

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

[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 67305186) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
PubChem CID67305186
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C25H26N6O5/c32-24(33)29-25(11-2-12-25)17-5-7-18(8-6-17)26-23-21(31(34)35)10-9-20(28-23)19-3-1-4-22(27-19)30-13-15-36-16-14-30/h1,3-10,29H,2,11-16H2,(H,26,28)(H,32,33)
InChIKeyWPZJTNAPPGTKGP-UHFFFAOYSA-N
XLogP4.28
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
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-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (CID 67305186) is [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
The InChIKey is WPZJTNAPPGTKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c32-24(33)29-25(11-2-12-25)17-5-7-18(8-6-17)26-23-21(31(34)35)10-9-20(28-23)19-3-1-4-22(27-19)30-13-15-36-16-14-30/h1,3-10,29H,2,11-16H2,(H,26,28)(H,32,33).
What are the key properties of [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?
[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 490.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67305186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).