tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C43H58ClN7O6 — CID 166064486

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 166064486) has the molecular formula C43H58ClN7O6 and a molecular weight of 804.43 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 166064486
• Molecular Formula: C43H58ClN7O6
• Molecular Weight: 804.43 g/mol
• Exact Mass: 803.41
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C43H58ClN7O6/c1-42(2,3)56-37(52)18-26-54-25-10-21-48-20-9-13-32(48)29-55-40-46-35-28-49(36-15-8-12-30-11-7-14-34(44)38(30)36)22-17-33(35)39(47-40)50-23-24-51(31(27-50)16-19-45)41(53)57-43(4,5)6/h7-8,11-12,14-15,31-32H,9-10,13,16-18,20-29H2,1-6H3/t31-,32-/m0/s1
• InChIKey: SSYBVFWGXUPBLI-ACHIHNKUSA-N
• XLogP: 7.17
• TPSA: 133.59 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.43
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 166064486) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is SSYBVFWGXUPBLI-ACHIHNKUSA-N. The full InChI is InChI=1S/C43H58ClN7O6/c1-42(2,3)56-37(52)18-26-54-25-10-21-48-20-9-13-32(48)29-55-40-46-35-28-49(36-15-8-12-30-11-7-14-34(44)38(30)36)22-17-33(35)39(47-40)50-23-24-51(31(27-50)16-19-45)41(53)57-43(4,5)6/h7-8,11-12,14-15,31-32H,9-10,13,16-18,20-29H2,1-6H3/t31-,32-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 804.43 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 166064486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).