About 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one
1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 118731363) has the molecular formula C35H42N4O3
and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one.
Molecular Properties
| Compound Name | 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one |
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| PubChem CID | 118731363 |
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| Molecular Formula | C35H42N4O3 |
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| Molecular Weight | 566.75 g/mol |
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| Exact Mass | 566.33 |
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| IUPAC Name | 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one |
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| SMILES | O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1 |
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| InChI | InChI=1S/C35H42N4O3/c40-34(39-27-30-13-5-4-12-29(30)26-33(39)35(41)38-22-24-42-25-23-38)16-8-9-17-36-18-20-37(21-19-36)32-15-7-6-14-31(32)28-10-2-1-3-11-28/h1-7,10-15,33H,8-9,16-27H2/t33-/m0/s1 |
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| InChIKey | KBEYRUZEFAMHGP-XIFFEERXSA-N |
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| XLogP | 4.46 |
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| TPSA | 56.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.75 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one (CID 118731363) is 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one is O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is KBEYRUZEFAMHGP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H42N4O3/c40-34(39-27-30-13-5-4-12-29(30)26-33(39)35(41)38-22-24-42-25-23-38)16-8-9-17-36-18-20-37(21-19-36)32-15-7-6-14-31(32)28-10-2-1-3-11-28/h1-7,10-15,33H,8-9,16-27H2/t33-/m0/s1.
What are the key properties of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one?
1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 566.75 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 118731363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).