About (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
(1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 7428888) has the molecular formula C26H28N2O
and a molecular weight of 384.52 g/mol. Its IUPAC name is (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide |
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| PubChem CID | 7428888 |
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| Molecular Formula | C26H28N2O |
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| Molecular Weight | 384.52 g/mol |
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| Exact Mass | 384.22 |
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| IUPAC Name | (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide |
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| SMILES | C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)C1 |
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| InChI | InChI=1S/C26H28N2O/c1-18(2)20-15-14-19(3)24(16-20)27-28-25(29)23-17-26(23,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,20,23H,1,15-17H2,2-3H3,(H,28,29)/b27-24-/t20-,23+/m0/s1 |
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| InChIKey | GYPLPWYSZCJUIF-BPJKSIGTSA-N |
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| XLogP | 5.40 |
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| TPSA | 41.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 384.52 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide (CID 7428888) is (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide is C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is GYPLPWYSZCJUIF-BPJKSIGTSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18(2)20-15-14-19(3)24(16-20)27-28-25(29)23-17-26(23,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,20,23H,1,15-17H2,2-3H3,(H,28,29)/b27-24-/t20-,23+/m0/s1.
What are the key properties of (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7428888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).