benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane

C33H35ClN6O2 — CID 145405071

About benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane

benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane (PubChem CID 145405071) has the molecular formula C33H35ClN6O2 and a molecular weight of 583.14 g/mol. Its IUPAC name is benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
• PubChem CID: 145405071
• Molecular Formula: C33H35ClN6O2
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.25
• IUPAC Name: benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
• SMILES: CC.N#CCC1CN(c2nc(Cl)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H29ClN6O2.C2H6/c32-30-34-27-20-36(28-12-6-10-23-9-4-5-11-25(23)28)16-14-26(27)29(35-30)37-17-18-38(24(19-37)13-15-33)31(39)40-21-22-7-2-1-3-8-22;1-2/h1-12,24H,13-14,16-21H2;1-2H3
• InChIKey: FZPKNKSBHCTVAX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane?

The IUPAC name of benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane (CID 145405071) is benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane.

What is the SMILES notation for benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane?

The canonical SMILES for benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane is CC.N#CCC1CN(c2nc(Cl)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane?

The InChIKey is FZPKNKSBHCTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O2.C2H6/c32-30-34-27-20-36(28-12-6-10-23-9-4-5-11-25(23)28)16-14-26(27)29(35-30)37-17-18-38(24(19-37)13-15-33)31(39)40-21-22-7-2-1-3-8-22;1-2/h1-12,24H,13-14,16-21H2;1-2H3.

What are the key properties of benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane?

benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane has a molecular weight of 583.14 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 145405071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).