(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C34H40ClN7O5 — CID 175575279

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

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175575279) has the molecular formula C34H40ClN7O5 and a molecular weight of 662.19 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 175575279
• Molecular Formula: C34H40ClN7O5
• Molecular Weight: 662.19 g/mol
• Exact Mass: 661.28
• IUPAC Name: (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN(C(=O)OC(C)(C)C)C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C34H40ClN7O5/c1-33(2,3)47-32(45)39(4)34(13-14-34)21-46-30-37-26-20-40(27-10-6-8-22-7-5-9-25(35)28(22)27)16-12-24(26)29(38-30)41-17-18-42(31(43)44)23(19-41)11-15-36/h5-10,23H,11-14,16-21H2,1-4H3,(H,43,44)/t23-/m0/s1
• InChIKey: YYOJUUIJVAJDPL-QHCPKHFHSA-N
• XLogP: 5.71
• TPSA: 135.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.19
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175575279) is (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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 (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN(C(=O)OC(C)(C)C)C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4cccc(Cl)c24)C3)CC1.

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

The InChIKey is YYOJUUIJVAJDPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H40ClN7O5/c1-33(2,3)47-32(45)39(4)34(13-14-34)21-46-30-37-26-20-40(27-10-6-8-22-7-5-9-25(35)28(22)27)16-12-24(26)29(38-30)41-17-18-42(31(43)44)23(19-41)11-15-36/h5-10,23H,11-14,16-21H2,1-4H3,(H,43,44)/t23-/m0/s1.

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

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 662.19 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175575279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).