N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine

C18H19Cl3N6 — CID 118878807

IUPACN'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine
SMILESCN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyXBDCSRQKOZIJKF-CYBMUJFWSA-N
MW425.75 g/mol
LogP4.50
Rot. Bonds5

About N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine

N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine (PubChem CID 118878807) has the molecular formula C18H19Cl3N6 and a molecular weight of 425.75 g/mol. Its IUPAC name is N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine
PubChem CID118878807
Molecular FormulaC18H19Cl3N6
Molecular Weight425.75 g/mol
Exact Mass424.07
IUPAC NameN'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine
SMILESCN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyXBDCSRQKOZIJKF-CYBMUJFWSA-N
XLogP4.50
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine (CID 118878807) is N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine is CN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2nc(Cl)ccc2[nH]1.
What is the InChIKey of N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine?
The InChIKey is XBDCSRQKOZIJKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine?
N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine has a molecular weight of 425.75 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 118878807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).