2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole

C33H33N5O3 — CID 142365633

IUPAC2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole
SMILESCOc1ccc(C#CCOC2CNC2)nc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21
InChIInChI=1S/C21H19N3O.C12H14N2O2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-15-11-5-4-10(14-9-11)3-2-6-16-12-7-13-8-12/h5-13,16H,2-4H2,1H3;4-5,9,12-13H,6-8H2,1H3
InChIKeyLOBKYDIBUJPMNX-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.15
Rot. Bonds6

About 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole

2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole (PubChem CID 142365633) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole
PubChem CID142365633
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Name2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole
SMILESCOc1ccc(C#CCOC2CNC2)nc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21
InChIInChI=1S/C21H19N3O.C12H14N2O2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-15-11-5-4-10(14-9-11)3-2-6-16-12-7-13-8-12/h5-13,16H,2-4H2,1H3;4-5,9,12-13H,6-8H2,1H3
InChIKeyLOBKYDIBUJPMNX-UHFFFAOYSA-N
XLogP5.15
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?
The IUPAC name of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole (CID 142365633) is 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole.
What is the SMILES notation for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?
The canonical SMILES for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole is COc1ccc(C#CCOC2CNC2)nc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21.
What is the InChIKey of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?
The InChIKey is LOBKYDIBUJPMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.C12H14N2O2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-15-11-5-4-10(14-9-11)3-2-6-16-12-7-13-8-12/h5-13,16H,2-4H2,1H3;4-5,9,12-13H,6-8H2,1H3.
What are the key properties of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?
2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole has a molecular weight of 547.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 142365633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).