3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C24H26N4O6 — CID 53028303

IUPAC3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c(OC)c1
InChIInChI=1S/C24H26N4O6/c1-31-15-6-5-14(18(9-15)32-2)12-25-21(29)7-8-28-13-26-22-16-10-19(33-3)20(34-4)11-17(16)27-23(22)24(28)30/h5-6,9-11,13,27H,7-8,12H2,1-4H3,(H,25,29)
InChIKeyVQFMSXIZEWTAJA-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.62
Rot. Bonds9

About 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 53028303) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID53028303
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c(OC)c1
InChIInChI=1S/C24H26N4O6/c1-31-15-6-5-14(18(9-15)32-2)12-25-21(29)7-8-28-13-26-22-16-10-19(33-3)20(34-4)11-17(16)27-23(22)24(28)30/h5-6,9-11,13,27H,7-8,12H2,1-4H3,(H,25,29)
InChIKeyVQFMSXIZEWTAJA-UHFFFAOYSA-N
XLogP2.62
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028242
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
CID 53028252
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
N-[(2,5-dimethoxyphenyl)methyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 33104099
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 30849242

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 53028303) is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c(OC)c1.
What is the InChIKey of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is VQFMSXIZEWTAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-31-15-6-5-14(18(9-15)32-2)12-25-21(29)7-8-28-13-26-22-16-10-19(33-3)20(34-4)11-17(16)27-23(22)24(28)30/h5-6,9-11,13,27H,7-8,12H2,1-4H3,(H,25,29).
What are the key properties of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 466.49 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 53028303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).