4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol

C20H20IN3O — CID 135359000

IUPAC4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESOc1ccc(Nc2ccnc3cc(I)ccc23)cc1CN1CCCC1
InChIInChI=1S/C20H20IN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)
InChIKeyBCOLBFUCDLAAJT-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.88
Rot. Bonds4

About 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol

4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 135359000) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
PubChem CID135359000
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESOc1ccc(Nc2ccnc3cc(I)ccc23)cc1CN1CCCC1
InChIInChI=1S/C20H20IN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)
InChIKeyBCOLBFUCDLAAJT-UHFFFAOYSA-N
XLogP4.88
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol (CID 135359000) is 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol is Oc1ccc(Nc2ccnc3cc(I)ccc23)cc1CN1CCCC1.
What is the InChIKey of 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is BCOLBFUCDLAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23).
What are the key properties of 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol?
4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 445.30 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 135359000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).