4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C24H27N5O4 — CID 155124622

About 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155124622) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 155124622
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: COCOc1cc(N2CCc3c(ncnc3N3CCN(C(=O)O)CC3)C2)c2ccccc2c1
• InChI: InChI=1S/C24H27N5O4/c1-32-16-33-18-12-17-4-2-3-5-19(17)22(13-18)29-7-6-20-21(14-29)25-15-26-23(20)27-8-10-28(11-9-27)24(30)31/h2-5,12-13,15H,6-11,14,16H2,1H3,(H,30,31)
• InChIKey: XYOJRBGBQGACAU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155124622) is 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is COCOc1cc(N2CCc3c(ncnc3N3CCN(C(=O)O)CC3)C2)c2ccccc2c1.

What is the InChIKey of 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is XYOJRBGBQGACAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-32-16-33-18-12-17-4-2-3-5-19(17)22(13-18)29-7-6-20-21(14-29)25-15-26-23(20)27-8-10-28(11-9-27)24(30)31/h2-5,12-13,15H,6-11,14,16H2,1H3,(H,30,31).

What are the key properties of 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155124622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).