5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol

C21H21ClN4O — CID 24805645

IUPAC5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESOc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C21H21ClN4O/c22-17-5-6-18-19(7-8-23-20(18)12-17)25-24-13-15-3-4-16(21(27)11-15)14-26-9-1-2-10-26/h3-8,11-13,27H,1-2,9-10,14H2,(H,23,25)/b24-13+
InChIKeyNTANNOAAUDBXDV-ZMOGYAJESA-N
MW380.88 g/mol
LogP4.64
Rot. Bonds5

About 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol

5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 24805645) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol
PubChem CID24805645
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESOc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C21H21ClN4O/c22-17-5-6-18-19(7-8-23-20(18)12-17)25-24-13-15-3-4-16(21(27)11-15)14-26-9-1-2-10-26/h3-8,11-13,27H,1-2,9-10,14H2,(H,23,25)/b24-13+
InChIKeyNTANNOAAUDBXDV-ZMOGYAJESA-N
XLogP4.64
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol (CID 24805645) is 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol is Oc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is NTANNOAAUDBXDV-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-5-6-18-19(7-8-23-20(18)12-17)25-24-13-15-3-4-16(21(27)11-15)14-26-9-1-2-10-26/h3-8,11-13,27H,1-2,9-10,14H2,(H,23,25)/b24-13+.
What are the key properties of 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol?
5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 380.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 24805645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).