3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

C25H30N4O2 — CID 23604633

IUPAC3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCCCN(CCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O)Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-3-4-13-28(17-19-9-6-5-7-10-19)14-8-15-29-18-26-23-21-12-11-20(31-2)16-22(21)27-24(23)25(29)30/h5-7,9-12,16,18,27H,3-4,8,13-15,17H2,1-2H3
InChIKeyJTRVRMMOVSQIFM-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.58
Rot. Bonds10

About 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 23604633) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID23604633
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCCCCN(CCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O)Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-3-4-13-28(17-19-9-6-5-7-10-19)14-8-15-29-18-26-23-21-12-11-20(31-2)16-22(21)27-24(23)25(29)30/h5-7,9-12,16,18,27H,3-4,8,13-15,17H2,1-2H3
InChIKeyJTRVRMMOVSQIFM-UHFFFAOYSA-N
XLogP4.58
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23604607
3-(3-ethoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 662745
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
3-(3-imidazol-1-ylpropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 932398
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153
7-methoxy-3-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938408
N-benzyl-N-[(2,5-dimethoxyphenyl)methyl]butan-1-amine
CID 2244864
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 6623456
dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
7-methyl-3-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2028444

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 23604633) is 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is CCCCN(CCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JTRVRMMOVSQIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-4-13-28(17-19-9-6-5-7-10-19)14-8-15-29-18-26-23-21-12-11-20(31-2)16-22(21)27-24(23)25(29)30/h5-7,9-12,16,18,27H,3-4,8,13-15,17H2,1-2H3.
What are the key properties of 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 418.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 23604633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).