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

C26H30N4O6 — CID 156589793

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(OC)cc3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C26H30N4O6/c1-3-36-25(33)18-8-10-19(11-9-18)28-22(31)16-29-21-5-4-14-27-23(21)24(32)30(26(29)34)15-17-6-12-20(35-2)13-7-17/h6-13,21,23,27H,3-5,14-16H2,1-2H3,(H,28,31)
InChIKeyYPYBVQFVCWOANC-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.40
Rot. Bonds8

About 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

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 (PubChem CID 156589793) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID156589793
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(OC)cc3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C26H30N4O6/c1-3-36-25(33)18-8-10-19(11-9-18)28-22(31)16-29-21-5-4-14-27-23(21)24(32)30(26(29)34)15-17-6-12-20(35-2)13-7-17/h6-13,21,23,27H,3-5,14-16H2,1-2H3,(H,28,31)
InChIKeyYPYBVQFVCWOANC-UHFFFAOYSA-N
XLogP2.40
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 167997761
methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
CID 167999756
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-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 73340435
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(OC)cc3)C(=O)C3NCCCC32)cc1.
What is the InChIKey of 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?
The InChIKey is YPYBVQFVCWOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-3-36-25(33)18-8-10-19(11-9-18)28-22(31)16-29-21-5-4-14-27-23(21)24(32)30(26(29)34)15-17-6-12-20(35-2)13-7-17/h6-13,21,23,27H,3-5,14-16H2,1-2H3,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 494.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).