1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone

C29H38N4O4 — CID 59160529

IUPAC1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C29H38N4O4/c1-36-22-3-4-25(37-2)21(10-22)11-27(35)33-6-5-23-24(16-33)31-17-32-28(23)30-15-26(34)29-12-18-7-19(13-29)9-20(8-18)14-29/h3-4,10,17-20,26,34H,5-9,11-16H2,1-2H3,(H,30,31,32)
InChIKeyRIZCBULAEOSVPY-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.61
Rot. Bonds8

About 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone

1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone (PubChem CID 59160529) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone
PubChem CID59160529
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)c1
InChIInChI=1S/C29H38N4O4/c1-36-22-3-4-25(37-2)21(10-22)11-27(35)33-6-5-23-24(16-33)31-17-32-28(23)30-15-26(34)29-12-18-7-19(13-29)9-20(8-18)14-29/h3-4,10,17-20,26,34H,5-9,11-16H2,1-2H3,(H,30,31,32)
InChIKeyRIZCBULAEOSVPY-UHFFFAOYSA-N
XLogP3.61
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone (CID 59160529) is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)c1.
What is the InChIKey of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is RIZCBULAEOSVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-36-22-3-4-25(37-2)21(10-22)11-27(35)33-6-5-23-24(16-33)31-17-32-28(23)30-15-26(34)29-12-18-7-19(13-29)9-20(8-18)14-29/h3-4,10,17-20,26,34H,5-9,11-16H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone?
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 506.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 59160529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).