4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C35H41ClN8O4 — CID 175575313

About 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175575313) has the molecular formula C35H41ClN8O4 and a molecular weight of 673.22 g/mol. Its IUPAC name is 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 175575313
• Molecular Formula: C35H41ClN8O4
• Molecular Weight: 673.22 g/mol
• Exact Mass: 672.29
• IUPAC Name: 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: N#CCC1CN(c2nc(OCC3(N4CCN(C5COC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)O
• InChI: InChI=1S/C35H41ClN8O4/c36-28-5-1-3-24-4-2-6-30(31(24)28)41-12-8-27-29(20-41)38-33(39-32(27)42-15-18-44(34(45)46)25(19-42)7-11-37)48-23-35(9-10-35)43-16-13-40(14-17-43)26-21-47-22-26/h1-6,25-26H,7-10,12-23H2,(H,45,46)
• InChIKey: VJZRRBDZTLMIBV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 121.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.22
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175575313) is 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1CN(c2nc(OCC3(N4CCN(C5COC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)O.

What is the InChIKey of 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is VJZRRBDZTLMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN8O4/c36-28-5-1-3-24-4-2-6-30(31(24)28)41-12-8-27-29(20-41)38-33(39-32(27)42-15-18-44(34(45)46)25(19-42)7-11-37)48-23-35(9-10-35)43-16-13-40(14-17-43)26-21-47-22-26/h1-6,25-26H,7-10,12-23H2,(H,45,46).

What are the key properties of 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 673.22 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175575313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).