3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide

C28H38N4O2 — CID 91307707

IUPAC3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cccc(C(N)=NO)c2)Cc2ccccc21
InChIInChI=1S/C28H38N4O2/c1-20-10-8-11-21(2)31(20)16-6-3-7-17-32-26-15-5-4-12-23(26)19-25(28(32)33)22-13-9-14-24(18-22)27(29)30-34/h4-5,9,12-15,18,20-21,25,34H,3,6-8,10-11,16-17,19H2,1-2H3,(H2,29,30)/t20-,21+,25?
InChIKeyXAPBHIHAAAQTRS-KEVCNVLYSA-N
MW462.64 g/mol
LogP4.89
Rot. Bonds8

About 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide

3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 91307707) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID91307707
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cccc(C(N)=NO)c2)Cc2ccccc21
InChIInChI=1S/C28H38N4O2/c1-20-10-8-11-21(2)31(20)16-6-3-7-17-32-26-15-5-4-12-23(26)19-25(28(32)33)22-13-9-14-24(18-22)27(29)30-34/h4-5,9,12-15,18,20-21,25,34H,3,6-8,10-11,16-17,19H2,1-2H3,(H2,29,30)/t20-,21+,25?
InChIKeyXAPBHIHAAAQTRS-KEVCNVLYSA-N
XLogP4.89
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'oxime_1', '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-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide (CID 91307707) is 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cccc(C(N)=NO)c2)Cc2ccccc21.
What is the InChIKey of 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XAPBHIHAAAQTRS-KEVCNVLYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-20-10-8-11-21(2)31(20)16-6-3-7-17-32-26-15-5-4-12-23(26)19-25(28(32)33)22-13-9-14-24(18-22)27(29)30-34/h4-5,9,12-15,18,20-21,25,34H,3,6-8,10-11,16-17,19H2,1-2H3,(H2,29,30)/t20-,21+,25?.
What are the key properties of 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide?
3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 462.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91307707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).