3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

C27H35N5O4 — CID 23555311

IUPAC3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc([N+](=O)[O-])cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C27H35N5O4/c1-18-8-6-9-19(2)30(18)14-4-3-5-15-31-23-17-22(32(34)35)12-13-24(23)36-25(27(31)33)20-10-7-11-21(16-20)26(28)29/h7,10-13,16-19,25H,3-6,8-9,14-15H2,1-2H3,(H3,28,29)/t18-,19+,25?
InChIKeyRRZGPEYEIXFSEH-OOEJVQDLSA-N
MW493.61 g/mol
LogP4.78
Rot. Bonds9

About 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 23555311) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID23555311
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc([N+](=O)[O-])cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C27H35N5O4/c1-18-8-6-9-19(2)30(18)14-4-3-5-15-31-23-17-22(32(34)35)12-13-24(23)36-25(27(31)33)20-10-7-11-21(16-20)26(28)29/h7,10-13,16-19,25H,3-6,8-9,14-15H2,1-2H3,(H3,28,29)/t18-,19+,25?
InChIKeyRRZGPEYEIXFSEH-OOEJVQDLSA-N
XLogP4.78
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 23555311) is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccc([N+](=O)[O-])cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.
What is the InChIKey of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is RRZGPEYEIXFSEH-OOEJVQDLSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18-8-6-9-19(2)30(18)14-4-3-5-15-31-23-17-22(32(34)35)12-13-24(23)36-25(27(31)33)20-10-7-11-21(16-20)26(28)29/h7,10-13,16-19,25H,3-6,8-9,14-15H2,1-2H3,(H3,28,29)/t18-,19+,25?.
What are the key properties of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 493.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 23555311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).