2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide

C29H28N4O3 — CID 53026273

IUPAC2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1
InChIInChI=1S/C29H28N4O3/c1-19-4-7-21(8-5-19)15-30-26(34)17-33-25-13-6-20(2)14-24(25)27-28(33)29(35)32(18-31-27)16-22-9-11-23(36-3)12-10-22/h4-14,18H,15-17H2,1-3H3,(H,30,34)
InChIKeyGTPLPUIPGJGGEY-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.34
Rot. Bonds7

About 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 53026273) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53026273
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1
InChIInChI=1S/C29H28N4O3/c1-19-4-7-21(8-5-19)15-30-26(34)17-33-25-13-6-20(2)14-24(25)27-28(33)29(35)32(18-31-27)16-22-9-11-23(36-3)12-10-22/h4-14,18H,15-17H2,1-3H3,(H,30,34)
InChIKeyGTPLPUIPGJGGEY-UHFFFAOYSA-N
XLogP4.34
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 50831857
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 53026273) is 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is GTPLPUIPGJGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-4-7-21(8-5-19)15-30-26(34)17-33-25-13-6-20(2)14-24(25)27-28(33)29(35)32(18-31-27)16-22-9-11-23(36-3)12-10-22/h4-14,18H,15-17H2,1-3H3,(H,30,34).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53026273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).