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

C29H34N6O — CID 59663602

IUPAC2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C29H34N6O/c36-27(15-29-12-21-9-22(13-29)11-23(10-21)14-29)33-28-25-5-7-34(17-26(25)31-18-32-28)16-20-1-3-24(4-2-20)35-8-6-30-19-35/h1-4,6,8,18-19,21-23H,5,7,9-17H2,(H,31,32,33,36)
InChIKeyYTXRAQULDIPWTA-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.77
Rot. Bonds6

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

2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663602) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663602
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc(-n3ccnc3)cc1)C2
InChIInChI=1S/C29H34N6O/c36-27(15-29-12-21-9-22(13-29)11-23(10-21)14-29)33-28-25-5-7-34(17-26(25)31-18-32-28)16-20-1-3-24(4-2-20)35-8-6-30-19-35/h1-4,6,8,18-19,21-23H,5,7,9-17H2,(H,31,32,33,36)
InChIKeyYTXRAQULDIPWTA-UHFFFAOYSA-N
XLogP4.77
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663602) is 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc(-n3ccnc3)cc1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is YTXRAQULDIPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c36-27(15-29-12-21-9-22(13-29)11-23(10-21)14-29)33-28-25-5-7-34(17-26(25)31-18-32-28)16-20-1-3-24(4-2-20)35-8-6-30-19-35/h1-4,6,8,18-19,21-23H,5,7,9-17H2,(H,31,32,33,36).
What are the key properties of 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 482.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-[(4-imidazol-1-ylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).