5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane

C20H20N4O — CID 170106175

IUPAC5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane
SMILESc1ccc2c3c([nH]c2c1)CN(c1ccc(N2CC4OCC42)nc1)CC3
InChIInChI=1S/C20H20N4O/c1-2-4-16-14(3-1)15-7-8-23(10-17(15)22-16)13-5-6-20(21-9-13)24-11-19-18(24)12-25-19/h1-6,9,18-19,22H,7-8,10-12H2
InChIKeyXBAKIKQUZBCWGO-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.71
Rot. Bonds2

About 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane

5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane (PubChem CID 170106175) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane
PubChem CID170106175
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane
SMILESc1ccc2c3c([nH]c2c1)CN(c1ccc(N2CC4OCC42)nc1)CC3
InChIInChI=1S/C20H20N4O/c1-2-4-16-14(3-1)15-7-8-23(10-17(15)22-16)13-5-6-20(21-9-13)24-11-19-18(24)12-25-19/h1-6,9,18-19,22H,7-8,10-12H2
InChIKeyXBAKIKQUZBCWGO-UHFFFAOYSA-N
XLogP2.71
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-4-azaspiro[2.3]hexan-6-ol
CID 146270792
2-[6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146270743
4-[6-(7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridinyl]morpholine
CID 146270747
7-fluoro-2-(5-piperidin-1-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 169026161
2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492986
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
4-[5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine
CID 139309113
2-[6-(azetidin-1-yl)-5-nitropyrimidin-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3854937
4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride
CID 154903375
2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
CID 50966599
2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3867472
(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 129386314

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The IUPAC name of 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane (CID 170106175) is 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane.
What is the SMILES notation for 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The canonical SMILES for 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane is c1ccc2c3c([nH]c2c1)CN(c1ccc(N2CC4OCC42)nc1)CC3.
What is the InChIKey of 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane?
The InChIKey is XBAKIKQUZBCWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-2-4-16-14(3-1)15-7-8-23(10-17(15)22-16)13-5-6-20(21-9-13)24-11-19-18(24)12-25-19/h1-6,9,18-19,22H,7-8,10-12H2.
What are the key properties of 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane?
5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane has a molecular weight of 332.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.0]hexane is sourced from PubChem (CID 170106175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).