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

C28H36N4O3 — CID 59160303

IUPAC1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-35-22-4-2-18(3-5-22)11-26(34)32-7-6-23-24(16-32)30-17-31-27(23)29-15-25(33)28-12-19-8-20(13-28)10-21(9-19)14-28/h2-5,17,19-21,25,33H,6-16H2,1H3,(H,29,30,31)
InChIKeyQKDMJWDHYTZMQV-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.60
Rot. Bonds7

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

1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 59160303) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 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-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID59160303
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-35-22-4-2-18(3-5-22)11-26(34)32-7-6-23-24(16-32)30-17-31-27(23)29-15-25(33)28-12-19-8-20(13-28)10-21(9-19)14-28/h2-5,17,19-21,25,33H,6-16H2,1H3,(H,29,30,31)
InChIKeyQKDMJWDHYTZMQV-UHFFFAOYSA-N
XLogP3.60
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethanone (CID 59160303) is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1.
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-(4-methoxyphenyl)ethanone?
The InChIKey is QKDMJWDHYTZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-35-22-4-2-18(3-5-22)11-26(34)32-7-6-23-24(16-32)30-17-31-27(23)29-15-25(33)28-12-19-8-20(13-28)10-21(9-19)14-28/h2-5,17,19-21,25,33H,6-16H2,1H3,(H,29,30,31).
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-(4-methoxyphenyl)ethanone?
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 476.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 59160303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).