1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine

C22H21Cl2N3O2 — CID 139395439

IUPAC1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC4CC4C3)n2)c1C
InChIInChI=1S/C22H21Cl2N3O2/c1-11-17(28-2)7-18(29-3)21(24)20(11)16-5-12-8-25-19(23)6-15(12)22(26-16)27-9-13-4-14(13)10-27/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyWPZHJOQKMOAFRC-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.39
Rot. Bonds4

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine

1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine (PubChem CID 139395439) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine
PubChem CID139395439
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC4CC4C3)n2)c1C
InChIInChI=1S/C22H21Cl2N3O2/c1-11-17(28-2)7-18(29-3)21(24)20(11)16-5-12-8-25-19(23)6-15(12)22(26-16)27-9-13-4-14(13)10-27/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyWPZHJOQKMOAFRC-UHFFFAOYSA-N
XLogP5.39
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
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 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine (CID 139395439) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC4CC4C3)n2)c1C.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine?
The InChIKey is WPZHJOQKMOAFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-11-17(28-2)7-18(29-3)21(24)20(11)16-5-12-8-25-19(23)6-15(12)22(26-16)27-9-13-4-14(13)10-27/h5-8,13-14H,4,9-10H2,1-3H3.
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine?
1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine has a molecular weight of 430.34 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine is sourced from PubChem (CID 139395439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).