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

C34H41N7O5 — CID 175271612

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

2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175271612) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175271612
• Molecular Formula: C34H41N7O5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.32
• IUPAC Name: 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5(NC(=O)OC(C)(C)C)CC5)nc4N4CCN(C(=O)O)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H41N7O5/c1-22-7-5-8-23-9-6-10-27(28(22)23)39-16-12-25-26(20-39)36-30(45-21-34(13-14-34)38-31(42)46-33(2,3)4)37-29(25)40-17-18-41(32(43)44)24(19-40)11-15-35/h5-10,24H,11-14,16-21H2,1-4H3,(H,38,42)(H,43,44)
• InChIKey: XPCSYQIARKXREK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 144.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175271612) is 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cccc2cccc(N3CCc4c(nc(OCC5(NC(=O)OC(C)(C)C)CC5)nc4N4CCN(C(=O)O)C(CC#N)C4)C3)c12.

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

The InChIKey is XPCSYQIARKXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-22-7-5-8-23-9-6-10-27(28(22)23)39-16-12-25-26(20-39)36-30(45-21-34(13-14-34)38-31(42)46-33(2,3)4)37-29(25)40-17-18-41(32(43)44)24(19-40)11-15-35/h5-10,24H,11-14,16-21H2,1-4H3,(H,38,42)(H,43,44).

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

2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 627.75 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175271612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).