N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide

C22H22ClN5O2 — CID 164865586

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESO=C(CN1CC2CC1CN2)NC(c1cccnc1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C22H22ClN5O2/c23-18-8-17(22(30)21-16(18)4-2-6-25-21)20(13-3-1-5-24-9-13)27-19(29)12-28-11-14-7-15(28)10-26-14/h1-6,8-9,14-15,20,26,30H,7,10-12H2,(H,27,29)
InChIKeyCOEQRKTXLLSIRB-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.24
Rot. Bonds5

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 164865586) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
PubChem CID164865586
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESO=C(CN1CC2CC1CN2)NC(c1cccnc1)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C22H22ClN5O2/c23-18-8-17(22(30)21-16(18)4-2-6-25-21)20(13-3-1-5-24-9-13)27-19(29)12-28-11-14-7-15(28)10-26-14/h1-6,8-9,14-15,20,26,30H,7,10-12H2,(H,27,29)
InChIKeyCOEQRKTXLLSIRB-UHFFFAOYSA-N
XLogP2.24
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide (CID 164865586) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide is O=C(CN1CC2CC1CN2)NC(c1cccnc1)c1cc(Cl)c2cccnc2c1O.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The InChIKey is COEQRKTXLLSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-18-8-17(22(30)21-16(18)4-2-6-25-21)20(13-3-1-5-24-9-13)27-19(29)12-28-11-14-7-15(28)10-26-14/h1-6,8-9,14-15,20,26,30H,7,10-12H2,(H,27,29).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 423.90 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 164865586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).