2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide

C27H24N4O4 — CID 27444693

IUPAC2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC
InChIInChI=1S/C27H24N4O4/c1-34-22-13-12-19(14-23(22)35-2)29-24(32)16-31-21-11-7-6-10-20(21)25-26(31)27(33)30(17-28-25)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,29,32)
InChIKeyGQSAIXUNOWXHDG-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.06
Rot. Bonds7

About 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 27444693) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID27444693
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC
InChIInChI=1S/C27H24N4O4/c1-34-22-13-12-19(14-23(22)35-2)29-24(32)16-31-21-11-7-6-10-20(21)25-26(31)27(33)30(17-28-25)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,29,32)
InChIKeyGQSAIXUNOWXHDG-UHFFFAOYSA-N
XLogP4.06
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
CID 53026415
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525529
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide (CID 27444693) is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC.
What is the InChIKey of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GQSAIXUNOWXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-34-22-13-12-19(14-23(22)35-2)29-24(32)16-31-21-11-7-6-10-20(21)25-26(31)27(33)30(17-28-25)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,29,32).
What are the key properties of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide?
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 27444693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).