benzyl (2S)-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-carboxylate

C41H47N7O3 — CID 164519839

About benzyl (2S)-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-carboxylate

benzyl (2S)-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-carboxylate (PubChem CID 164519839) has the molecular formula C41H47N7O3 and a molecular weight of 685.87 g/mol. Its IUPAC name is benzyl (2S)-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-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-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-carboxylate
• PubChem CID: 164519839
• Molecular Formula: C41H47N7O3
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.37
• IUPAC Name: benzyl (2S)-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-carboxylate
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC5(N6CCCC6)CC5)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C41H47N7O3/c1-2-31-12-8-13-32-14-9-15-36(37(31)32)45-23-17-34-35(27-45)43-39(51-29-41(18-19-41)47-21-6-7-22-47)44-38(34)46-24-25-48(33(26-46)16-20-42)40(49)50-28-30-10-4-3-5-11-30/h3-5,8-15,33H,2,6-7,16-19,21-29H2,1H3/t33-/m0/s1
• InChIKey: YZNRGMATUYVXOM-XIFFEERXSA-N
• XLogP: 6.50
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-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-carboxylate?

The IUPAC name of benzyl (2S)-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-carboxylate (CID 164519839) is benzyl (2S)-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-carboxylate.

What is the SMILES notation for benzyl (2S)-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-carboxylate?

The canonical SMILES for benzyl (2S)-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-carboxylate is CCc1cccc2cccc(N3CCc4c(nc(OCC5(N6CCCC6)CC5)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of benzyl (2S)-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-carboxylate?

The InChIKey is YZNRGMATUYVXOM-XIFFEERXSA-N. The full InChI is InChI=1S/C41H47N7O3/c1-2-31-12-8-13-32-14-9-15-36(37(31)32)45-23-17-34-35(27-45)43-39(51-29-41(18-19-41)47-21-6-7-22-47)44-38(34)46-24-25-48(33(26-46)16-20-42)40(49)50-28-30-10-4-3-5-11-30/h3-5,8-15,33H,2,6-7,16-19,21-29H2,1H3/t33-/m0/s1.

What are the key properties of benzyl (2S)-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-carboxylate?

benzyl (2S)-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-carboxylate has a molecular weight of 685.87 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-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-carboxylate is sourced from PubChem (CID 164519839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).