9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

C18H22N4O3 — CID 945870

IUPAC9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c12
InChIInChI=1S/C18H22N4O3/c1-24-14-5-2-4-13-15(14)16-17(20-13)18(23)22(12-19-16)7-3-6-21-8-10-25-11-9-21/h2,4-5,12,20H,3,6-11H2,1H3
InChIKeyBAANWKDAXOKASN-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.61
Rot. Bonds5

About 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 945870) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID945870
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c12
InChIInChI=1S/C18H22N4O3/c1-24-14-5-2-4-13-15(14)16-17(20-13)18(23)22(12-19-16)7-3-6-21-8-10-25-11-9-21/h2,4-5,12,20H,3,6-11H2,1H3
InChIKeyBAANWKDAXOKASN-UHFFFAOYSA-N
XLogP1.61
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (CID 945870) is 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is COc1cccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c12.
What is the InChIKey of 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is BAANWKDAXOKASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-14-5-2-4-13-15(14)16-17(20-13)18(23)22(12-19-16)7-3-6-21-8-10-25-11-9-21/h2,4-5,12,20H,3,6-11H2,1H3.
What are the key properties of 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 342.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 945870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).