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

C30H37N5O — CID 69269341

IUPAC2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1ncnc4c1CCN(Cc1ccc5cc[nH]c5c1)C4)(C3)C2
InChIInChI=1S/C30H37N5O/c1-28-10-21-11-29(2,16-28)18-30(12-21,17-28)13-26(36)34-27-23-6-8-35(15-25(23)32-19-33-27)14-20-3-4-22-5-7-31-24(22)9-20/h3-5,7,9,19,21,31H,6,8,10-18H2,1-2H3,(H,32,33,34,36)
InChIKeyDSNSUVKXBPXDPE-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.84
Rot. Bonds5

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

2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 69269341) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID69269341
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1ncnc4c1CCN(Cc1ccc5cc[nH]c5c1)C4)(C3)C2
InChIInChI=1S/C30H37N5O/c1-28-10-21-11-29(2,16-28)18-30(12-21,17-28)13-26(36)34-27-23-6-8-35(15-25(23)32-19-33-27)14-20-3-4-22-5-7-31-24(22)9-20/h3-5,7,9,19,21,31H,6,8,10-18H2,1-2H3,(H,32,33,34,36)
InChIKeyDSNSUVKXBPXDPE-UHFFFAOYSA-N
XLogP5.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 69269341) is 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1ncnc4c1CCN(Cc1ccc5cc[nH]c5c1)C4)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is DSNSUVKXBPXDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-28-10-21-11-29(2,16-28)18-30(12-21,17-28)13-26(36)34-27-23-6-8-35(15-25(23)32-19-33-27)14-20-3-4-22-5-7-31-24(22)9-20/h3-5,7,9,19,21,31H,6,8,10-18H2,1-2H3,(H,32,33,34,36).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 483.66 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-N-[7-(1H-indol-6-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 69269341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).