(3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C41H53ClN4O5Si — CID 153278434

About (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 153278434) has the molecular formula C41H53ClN4O5Si and a molecular weight of 745.44 g/mol. Its IUPAC name is (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 153278434
• Molecular Formula: C41H53ClN4O5Si
• Molecular Weight: 745.44 g/mol
• Exact Mass: 744.35
• IUPAC Name: (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)C2(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CCC(=O)c3ccccc3)CCN(CCO[Si](C)(C)C(C)(C)C)CC2)ccc1Cl
• InChI: InChI=1S/C41H53ClN4O5Si/c1-29-26-33(16-17-34(29)42)43-39(50)41(20-22-45(23-21-41)24-25-51-52(5,6)40(2,3)4)44-38(49)35-27-31-14-10-11-15-32(31)28-46(35)37(48)19-18-36(47)30-12-8-7-9-13-30/h7-17,26,35H,18-25,27-28H2,1-6H3,(H,43,50)(H,44,49)/t35-/m0/s1
• InChIKey: PJKKDAQCYARYFT-DHUJRADRSA-N
• XLogP: 7.18
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.44
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 153278434) is (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)C2(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CCC(=O)c3ccccc3)CCN(CCO[Si](C)(C)C(C)(C)C)CC2)ccc1Cl.

What is the InChIKey of (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is PJKKDAQCYARYFT-DHUJRADRSA-N. The full InChI is InChI=1S/C41H53ClN4O5Si/c1-29-26-33(16-17-34(29)42)43-39(50)41(20-22-45(23-21-41)24-25-51-52(5,6)40(2,3)4)44-38(49)35-27-31-14-10-11-15-32(31)28-46(35)37(48)19-18-36(47)30-12-8-7-9-13-30/h7-17,26,35H,18-25,27-28H2,1-6H3,(H,43,50)(H,44,49)/t35-/m0/s1.

What are the key properties of (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 745.44 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 153278434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).