N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C43H53ClN4O4Si — CID 163277520

About N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 163277520) has the molecular formula C43H53ClN4O4Si and a molecular weight of 753.46 g/mol. Its IUPAC name is N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 163277520
• Molecular Formula: C43H53ClN4O4Si
• Molecular Weight: 753.46 g/mol
• Exact Mass: 752.35
• IUPAC Name: N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: C[C@H]1CN(C2(C)COCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1c1cc2cc(NC(=O)C3CC34CCOCC4)ncc2cc1Cl
• InChI: InChI=1S/C43H53ClN4O4Si/c1-30-27-47(42(5)29-51-28-38(42)52-53(41(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34)18-19-48(30)37-23-31-24-39(45-26-32(31)22-36(37)44)46-40(49)35-25-43(35)16-20-50-21-17-43/h6-15,22-24,26,30,35,38H,16-21,25,27-29H2,1-5H3,(H,45,46,49)/t30-,35?,38?,42?/m0/s1
• InChIKey: GPTLCMYUBVWDIK-STVRRMNSSA-N
• XLogP: 6.89
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 163277520) is N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is C[C@H]1CN(C2(C)COCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1c1cc2cc(NC(=O)C3CC34CCOCC4)ncc2cc1Cl.

What is the InChIKey of N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The InChIKey is GPTLCMYUBVWDIK-STVRRMNSSA-N. The full InChI is InChI=1S/C43H53ClN4O4Si/c1-30-27-47(42(5)29-51-28-38(42)52-53(41(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34)18-19-48(30)37-23-31-24-39(45-26-32(31)22-36(37)44)46-40(49)35-25-43(35)16-20-50-21-17-43/h6-15,22-24,26,30,35,38H,16-21,25,27-29H2,1-5H3,(H,45,46,49)/t30-,35?,38?,42?/m0/s1.

What are the key properties of N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 753.46 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 163277520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).