N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide

C25H29N5O5 — CID 73451765

IUPACN-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3NCCCC3N(CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1
InChIInChI=1S/C25H29N5O5/c1-16(31)27-18-5-3-6-19(13-18)28-22(32)15-29-21-7-4-12-26-23(21)24(33)30(25(29)34)14-17-8-10-20(35-2)11-9-17/h3,5-6,8-11,13,21,23,26H,4,7,12,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyKKJBQELQHSCZKU-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.18
Rot. Bonds7

About N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide

N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 73451765) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID73451765
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3NCCCC3N(CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1
InChIInChI=1S/C25H29N5O5/c1-16(31)27-18-5-3-6-19(13-18)28-22(32)15-29-21-7-4-12-26-23(21)24(33)30(25(29)34)14-17-8-10-20(35-2)11-9-17/h3,5-6,8-11,13,21,23,26H,4,7,12,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyKKJBQELQHSCZKU-UHFFFAOYSA-N
XLogP2.18
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 73340435
methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156590093
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
N-(3-acetamidophenyl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75356866
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340327
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 156590126
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 156590159
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 156591571

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide (CID 73451765) is N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(CN2C(=O)C3NCCCC3N(CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is KKJBQELQHSCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-16(31)27-18-5-3-6-19(13-18)28-22(32)15-29-21-7-4-12-26-23(21)24(33)30(25(29)34)14-17-8-10-20(35-2)11-9-17/h3,5-6,8-11,13,21,23,26H,4,7,12,14-15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide?
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 479.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 73451765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).