tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C34H41ClN6O3 — CID 158838212

About tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 158838212) has the molecular formula C34H41ClN6O3 and a molecular weight of 617.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 158838212
• Molecular Formula: C34H41ClN6O3
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.29
• IUPAC Name: tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
• InChI: InChI=1S/C34H41ClN6O3/c1-34(2,3)44-33(42)41-17-8-12-25(41)22-43-32-37-28-21-39(29-14-6-11-24-10-5-13-27(35)30(24)29)18-15-26(28)31(38-32)40-16-7-9-23(20-40)19-36-4/h5-6,10-11,13-14,23,25H,7-9,12,15-22H2,1-3H3/t23-,25-/m0/s1
• InChIKey: PSRFDHKTZHGTJS-ZCYQVOJMSA-N
• XLogP: 6.76
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 158838212) is tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.

What is the InChIKey of tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is PSRFDHKTZHGTJS-ZCYQVOJMSA-N. The full InChI is InChI=1S/C34H41ClN6O3/c1-34(2,3)44-33(42)41-17-8-12-25(41)22-43-32-37-28-21-39(29-14-6-11-24-10-5-13-27(35)30(24)29)18-15-26(28)31(38-32)40-16-7-9-23(20-40)19-36-4/h5-6,10-11,13-14,23,25H,7-9,12,15-22H2,1-3H3/t23-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 617.19 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158838212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).