2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C28H33N5O — CID 11847879

IUPAC2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C28H33N5O/c34-26(14-28-11-19-7-20(12-28)9-21(8-19)13-28)32-27-23-4-6-33(16-25(23)30-17-31-27)15-18-1-2-24-22(10-18)3-5-29-24/h1-3,5,10,17,19-21,29H,4,6-9,11-16H2,(H,30,31,32,34)
InChIKeyYGFQEJNFGIAHPV-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.06
Rot. Bonds5

About 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 11847879) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID11847879
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C28H33N5O/c34-26(14-28-11-19-7-20(12-28)9-21(8-19)13-28)32-27-23-4-6-33(16-25(23)30-17-31-27)15-18-1-2-24-22(10-18)3-5-29-24/h1-3,5,10,17,19-21,29H,4,6-9,11-16H2,(H,30,31,32,34)
InChIKeyYGFQEJNFGIAHPV-UHFFFAOYSA-N
XLogP5.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44380222
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(6-quinolyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506558
(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506569
(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 11847879) is 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc3[nH]ccc3c1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is YGFQEJNFGIAHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c34-26(14-28-11-19-7-20(12-28)9-21(8-19)13-28)32-27-23-4-6-33(16-25(23)30-17-31-27)15-18-1-2-24-22(10-18)3-5-29-24/h1-3,5,10,17,19-21,29H,4,6-9,11-16H2,(H,30,31,32,34).
What are the key properties of 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 455.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-(1H-indol-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11847879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).