1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

C25H28N4O3 — CID 156592938

IUPAC1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CN1C(=O)N(Cc2ccccn2)C(=O)C2NCCCC21)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H28N4O3/c30-22(19-11-10-17-6-1-2-7-18(17)14-19)16-28-21-9-5-13-27-23(21)24(31)29(25(28)32)15-20-8-3-4-12-26-20/h3-4,8,10-12,14,21,23,27H,1-2,5-7,9,13,15-16H2
InChIKeyFVPCIPMUTTYFFS-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.73
Rot. Bonds5

About 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione

1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 156592938) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID156592938
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CN1C(=O)N(Cc2ccccn2)C(=O)C2NCCCC21)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H28N4O3/c30-22(19-11-10-17-6-1-2-7-18(17)14-19)16-28-21-9-5-13-27-23(21)24(31)29(25(28)32)15-20-8-3-4-12-26-20/h3-4,8,10-12,14,21,23,27H,1-2,5-7,9,13,15-16H2
InChIKeyFVPCIPMUTTYFFS-UHFFFAOYSA-N
XLogP2.73
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340193
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
8-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 56725507
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
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-benzylacetamide
CID 74535414
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 122132422
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-dihydro-1H-inden-5-yl-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72855146
1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 8002233
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione (CID 156592938) is 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is O=C(CN1C(=O)N(Cc2ccccn2)C(=O)C2NCCCC21)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FVPCIPMUTTYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-22(19-11-10-17-6-1-2-7-18(17)14-19)16-28-21-9-5-13-27-23(21)24(31)29(25(28)32)15-20-8-3-4-12-26-20/h3-4,8,10-12,14,21,23,27H,1-2,5-7,9,13,15-16H2.
What are the key properties of 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione?
1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 432.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156592938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).