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

C20H23N5O5 — CID 71138202

IUPAC[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C20H23N5O5/c26-19(27)23-20(8-1-9-20)14-2-4-15(5-3-14)21-18-16(25(28)29)6-7-17(22-18)24-10-12-30-13-11-24/h2-7,23H,1,8-13H2,(H,21,22)(H,26,27)
InChIKeyLPGYJNSYEWRXQE-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.22
Rot. Bonds6

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

[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138202) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
PubChem CID71138202
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C20H23N5O5/c26-19(27)23-20(8-1-9-20)14-2-4-15(5-3-14)21-18-16(25(28)29)6-7-17(22-18)24-10-12-30-13-11-24/h2-7,23H,1,8-13H2,(H,21,22)(H,26,27)
InChIKeyLPGYJNSYEWRXQE-UHFFFAOYSA-N
XLogP3.22
TPSA129.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid (CID 71138202) is [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The InChIKey is LPGYJNSYEWRXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c26-19(27)23-20(8-1-9-20)14-2-4-15(5-3-14)21-18-16(25(28)29)6-7-17(22-18)24-10-12-30-13-11-24/h2-7,23H,1,8-13H2,(H,21,22)(H,26,27).
What are the key properties of [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 413.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).