benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C45H50N8O3 — CID 155678943

About benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155678943) has the molecular formula C45H50N8O3 and a molecular weight of 750.95 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155678943
• Molecular Formula: C45H50N8O3
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.40
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN(C[C@@H]1CCCN1C)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2
• InChI: InChI=1S/C45H50N8O3/c1-49-22-11-17-36(49)28-50(2)44-47-41-30-51(42-27-38(26-35-16-9-10-18-39(35)42)55-31-33-12-5-3-6-13-33)23-20-40(41)43(48-44)52-24-25-53(37(29-52)19-21-46)45(54)56-32-34-14-7-4-8-15-34/h3-10,12-16,18,26-27,36-37H,11,17,19-20,22-25,28-32H2,1-2H3/t36-,37-/m0/s1
• InChIKey: WSPXKDRWXMBPIW-BCRBLDSWSA-N
• XLogP: 7.04
• TPSA: 101.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155678943) is benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-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-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN(C[C@@H]1CCCN1C)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is WSPXKDRWXMBPIW-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H50N8O3/c1-49-22-11-17-36(49)28-50(2)44-47-41-30-51(42-27-38(26-35-16-9-10-18-39(35)42)55-31-33-12-5-3-6-13-33)23-20-40(41)43(48-44)52-24-25-53(37(29-52)19-21-46)45(54)56-32-34-14-7-4-8-15-34/h3-10,12-16,18,26-27,36-37H,11,17,19-20,22-25,28-32H2,1-2H3/t36-,37-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 750.95 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155678943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).