tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C36H45ClN6O4 — CID 175188373

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175188373) has the molecular formula C36H45ClN6O4 and a molecular weight of 661.25 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 175188373
• Molecular Formula: C36H45ClN6O4
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.32
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: COCC1(COc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC(C)C1
• InChI: InChI=1S/C36H45ClN6O4/c1-24-18-36(19-24,22-45-5)23-46-33-39-29-21-41(30-11-7-9-25-8-6-10-28(37)31(25)30)15-13-27(29)32(40-33)42-16-17-43(26(20-42)12-14-38)34(44)47-35(2,3)4/h6-11,24,26H,12-13,15-23H2,1-5H3/t24?,26-,36?/m0/s1
• InChIKey: MYINQOGZNAZUFA-LQWXBCBPSA-N
• XLogP: 6.63
• TPSA: 104.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 175188373) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COCC1(COc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC(C)C1.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is MYINQOGZNAZUFA-LQWXBCBPSA-N. The full InChI is InChI=1S/C36H45ClN6O4/c1-24-18-36(19-24,22-45-5)23-46-33-39-29-21-41(30-11-7-9-25-8-6-10-28(37)31(25)30)15-13-27(29)32(40-33)42-16-17-43(26(20-42)12-14-38)34(44)47-35(2,3)4/h6-11,24,26H,12-13,15-23H2,1-5H3/t24?,26-,36?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 661.25 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).