3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide

C27H36N4O2 — CID 57265641

IUPAC3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Cc3ccccc3N(CCCCCN3C(C)CCC3CO)C2=O)c1
InChIInChI=1S/C27H36N4O2/c1-19-12-13-23(18-32)30(19)14-5-2-6-15-31-25-11-4-3-8-21(25)17-24(27(31)33)20-9-7-10-22(16-20)26(28)29/h3-4,7-11,16,19,23-24,32H,2,5-6,12-15,17-18H2,1H3,(H3,28,29)
InChIKeyDEGCQJVPQYDWMR-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.66
Rot. Bonds9

About 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide

3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide (PubChem CID 57265641) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide
PubChem CID57265641
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Cc3ccccc3N(CCCCCN3C(C)CCC3CO)C2=O)c1
InChIInChI=1S/C27H36N4O2/c1-19-12-13-23(18-32)30(19)14-5-2-6-15-31-25-11-4-3-8-21(25)17-24(27(31)33)20-9-7-10-22(16-20)26(28)29/h3-4,7-11,16,19,23-24,32H,2,5-6,12-15,17-18H2,1H3,(H3,28,29)
InChIKeyDEGCQJVPQYDWMR-UHFFFAOYSA-N
XLogP3.66
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide (CID 57265641) is 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Cc3ccccc3N(CCCCCN3C(C)CCC3CO)C2=O)c1.
What is the InChIKey of 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide?
The InChIKey is DEGCQJVPQYDWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19-12-13-23(18-32)30(19)14-5-2-6-15-31-25-11-4-3-8-21(25)17-24(27(31)33)20-9-7-10-22(16-20)26(28)29/h3-4,7-11,16,19,23-24,32H,2,5-6,12-15,17-18H2,1H3,(H3,28,29).
What are the key properties of 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide?
3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide has a molecular weight of 448.61 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 57265641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).