2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C34H41N7O3 — CID 175575334

About 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575334) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)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-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175575334
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC5(N6CCCC6)CC5)nc4N4CCN(C(=O)O)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H41N7O3/c1-2-24-7-5-8-25-9-6-10-29(30(24)25)38-18-12-27-28(22-38)36-32(44-23-34(13-14-34)40-16-3-4-17-40)37-31(27)39-19-20-41(33(42)43)26(21-39)11-15-35/h5-10,26H,2-4,11-14,16-23H2,1H3,(H,42,43)
• InChIKey: XSVFONAFZZTKDS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)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-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575334) is 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)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-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)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-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CCc1cccc2cccc(N3CCc4c(nc(OCC5(N6CCCC6)CC5)nc4N4CCN(C(=O)O)C(CC#N)C4)C3)c12.

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

The InChIKey is XSVFONAFZZTKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-2-24-7-5-8-25-9-6-10-29(30(24)25)38-18-12-27-28(22-38)36-32(44-23-34(13-14-34)40-16-3-4-17-40)37-31(27)39-19-20-41(33(42)43)26(21-39)11-15-35/h5-10,26H,2-4,11-14,16-23H2,1H3,(H,42,43).

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

2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 595.75 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).