2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide

C26H24N4O4 — CID 22424070

IUPAC2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccco1)n2C
InChIInChI=1S/C26H24N4O4/c1-17-10-11-21-20(13-17)23-24(28(21)2)25(32)30(15-18-7-4-3-5-8-18)26(33)29(23)16-22(31)27-14-19-9-6-12-34-19/h3-13H,14-16H2,1-2H3,(H,27,31)
InChIKeyZKLRARRBHUYOQB-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.92
Rot. Bonds6

About 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide

2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 22424070) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID22424070
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccco1)n2C
InChIInChI=1S/C26H24N4O4/c1-17-10-11-21-20(13-17)23-24(28(21)2)25(32)30(15-18-7-4-3-5-8-18)26(33)29(23)16-22(31)27-14-19-9-6-12-34-19/h3-13H,14-16H2,1-2H3,(H,27,31)
InChIKeyZKLRARRBHUYOQB-UHFFFAOYSA-N
XLogP2.92
TPSA91.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 22424071
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914487
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22429523
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 6502316
N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]acetamide
CID 71959422
4-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 3243629
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 3940386
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(4-ethylphenyl)acetamide
CID 20914453
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 20914467
N-(furan-2-ylmethyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 18569433
5-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(4-methylphenyl)pentanamide
CID 50762811

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide (CID 22424070) is 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide is Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccco1)n2C.
What is the InChIKey of 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ZKLRARRBHUYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17-10-11-21-20(13-17)23-24(28(21)2)25(32)30(15-18-7-4-3-5-8-18)26(33)29(23)16-22(31)27-14-19-9-6-12-34-19/h3-13H,14-16H2,1-2H3,(H,27,31).
What are the key properties of 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide?
2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 456.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 22424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).