5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one

C18H22N4O2 — CID 666243

IUPAC5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21
InChIInChI=1S/C18H22N4O2/c1-20-15-6-3-2-5-14(15)16-17(20)18(23)22(13-19-16)8-4-7-21-9-11-24-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyJBWFQVOWADATKL-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.61
Rot. Bonds4

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

5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one (PubChem CID 666243) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one
PubChem CID666243
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one
SMILESCn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21
InChIInChI=1S/C18H22N4O2/c1-20-15-6-3-2-5-14(15)16-17(20)18(23)22(13-19-16)8-4-7-21-9-11-24-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyJBWFQVOWADATKL-UHFFFAOYSA-N
XLogP1.61
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one (CID 666243) is 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one is Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21.
What is the InChIKey of 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one?
The InChIKey is JBWFQVOWADATKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-15-6-3-2-5-14(15)16-17(20)18(23)22(13-19-16)8-4-7-21-9-11-24-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one?
5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one has a molecular weight of 326.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-morpholin-4-ylpropyl)pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).