3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one

C20H26N4O — CID 6623456

IUPAC3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(CCCn1cnc2c([nH]c3ccccc32)c1=O)C1CCCCC1
InChIInChI=1S/C20H26N4O/c1-23(15-8-3-2-4-9-15)12-7-13-24-14-21-18-16-10-5-6-11-17(16)22-19(18)20(24)25/h5-6,10-11,14-15,22H,2-4,7-9,12-13H2,1H3
InChIKeyPJAYHZBWYHLMNG-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.53
Rot. Bonds5

About 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one

3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6623456) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6623456
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(CCCn1cnc2c([nH]c3ccccc32)c1=O)C1CCCCC1
InChIInChI=1S/C20H26N4O/c1-23(15-8-3-2-4-9-15)12-7-13-24-14-21-18-16-10-5-6-11-17(16)22-19(18)20(24)25/h5-6,10-11,14-15,22H,2-4,7-9,12-13H2,1H3
InChIKeyPJAYHZBWYHLMNG-UHFFFAOYSA-N
XLogP3.53
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one (CID 6623456) is 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one is CN(CCCn1cnc2c([nH]c3ccccc32)c1=O)C1CCCCC1.
What is the InChIKey of 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PJAYHZBWYHLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23(15-8-3-2-4-9-15)12-7-13-24-14-21-18-16-10-5-6-11-17(16)22-19(18)20(24)25/h5-6,10-11,14-15,22H,2-4,7-9,12-13H2,1H3.
What are the key properties of 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 338.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6623456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).