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

C22H22N4O6 — CID 30849236

IUPAC2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1OC
InChIInChI=1S/C22H22N4O6/c1-29-15-6-5-12(7-16(15)30-2)24-19(27)10-26-11-23-20-13-8-17(31-3)18(32-4)9-14(13)25-21(20)22(26)28/h5-9,11,25H,10H2,1-4H3,(H,24,27)
InChIKeyZOIYJTGMFVEDCQ-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.55
Rot. Bonds7

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

2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 30849236) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID30849236
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1OC
InChIInChI=1S/C22H22N4O6/c1-29-15-6-5-12(7-16(15)30-2)24-19(27)10-26-11-23-20-13-8-17(31-3)18(32-4)9-14(13)25-21(20)22(26)28/h5-9,11,25H,10H2,1-4H3,(H,24,27)
InChIKeyZOIYJTGMFVEDCQ-UHFFFAOYSA-N
XLogP2.55
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525529
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 30849242
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
N-(3,4-dimethoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4055518
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
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
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-methylcyclohexyl)propanamide
CID 53028252
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395934
N-(3,4-dimethoxyphenyl)-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422886
3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 4252942

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide (CID 30849236) is 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1OC.
What is the InChIKey of 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ZOIYJTGMFVEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-29-15-6-5-12(7-16(15)30-2)24-19(27)10-26-11-23-20-13-8-17(31-3)18(32-4)9-14(13)25-21(20)22(26)28/h5-9,11,25H,10H2,1-4H3,(H,24,27).
What are the key properties of 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 438.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 30849236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).