NLKKBZCWASPCKI-UHFFFAOYSA-N

C₄₃H₅₆N₆O₆Si — CID 58117336

About NLKKBZCWASPCKI-UHFFFAOYSA-N

NLKKBZCWASPCKI-UHFFFAOYSA-N (PubChem CID 58117336) has the molecular formula C₄₃H₅₆N₆O₆Si and a molecular weight of 781.04 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.

Molecular Properties

• Compound Name: NLKKBZCWASPCKI-UHFFFAOYSA-N
• PubChem CID: 58117336
• Molecular Formula: C₄₃H₅₆N₆O₆Si
• Molecular Weight: 781.04 g/mol
• Exact Mass: 780.40
• IUPAC Name: tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
• SMILES: Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
• InChI: InChI=1S/C43H56N6O6Si/c1-31-11-13-32(14-12-31)27-48-28-34(26-44-48)40(50)45-35-25-37(41(51)47(29-35)30-53-21-22-56(5,6)7)39-24-33-23-36(54-20-19-46-17-9-8-10-18-46)15-16-38(33)49(39)42(52)55-43(2,3)4/h11-16,23-26,28-29H,8-10,17-22,27,30H2,1-7H3,(H,45,50)
• InChIKey: NLKKBZCWASPCKI-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 121.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.04
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of NLKKBZCWASPCKI-UHFFFAOYSA-N?

The IUPAC name of NLKKBZCWASPCKI-UHFFFAOYSA-N (CID 58117336) is tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.

What is the SMILES notation for NLKKBZCWASPCKI-UHFFFAOYSA-N?

The canonical SMILES for NLKKBZCWASPCKI-UHFFFAOYSA-N is Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1.

What is the InChIKey of NLKKBZCWASPCKI-UHFFFAOYSA-N?

The InChIKey is NLKKBZCWASPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O6Si/c1-31-11-13-32(14-12-31)27-48-28-34(26-44-48)40(50)45-35-25-37(41(51)47(29-35)30-53-21-22-56(5,6)7)39-24-33-23-36(54-20-19-46-17-9-8-10-18-46)15-16-38(33)49(39)42(52)55-43(2,3)4/h11-16,23-26,28-29H,8-10,17-22,27,30H2,1-7H3,(H,45,50).

What are the key properties of NLKKBZCWASPCKI-UHFFFAOYSA-N?

NLKKBZCWASPCKI-UHFFFAOYSA-N has a molecular weight of 781.04 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for NLKKBZCWASPCKI-UHFFFAOYSA-N is sourced from PubChem (CID 58117336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58117336 — identifiers, structure, computed properties (public domain)

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