4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H37N3O5 — CID 50903229

IUPAC4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C29H37N3O5/c33-26-20-13-21(27(26)34)24-23(20)28(35)32(29(24)36)15-18-6-2-1-5-17(18)14-31-11-9-16(10-12-31)25-19-7-3-4-8-22(19)37-30-25/h3-4,7-8,16-18,20-21,23-24,26-27,33-34H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,26?,27?/m1/s1
InChIKeyPHUAKKUXZOEKCP-ODMQKGIESA-N
MW507.63 g/mol
LogP2.79
Rot. Bonds5

About 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 50903229) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID50903229
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C29H37N3O5/c33-26-20-13-21(27(26)34)24-23(20)28(35)32(29(24)36)15-18-6-2-1-5-17(18)14-31-11-9-16(10-12-31)25-19-7-3-4-8-22(19)37-30-25/h3-4,7-8,16-18,20-21,23-24,26-27,33-34H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,26?,27?/m1/s1
InChIKeyPHUAKKUXZOEKCP-ODMQKGIESA-N
XLogP2.79
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 50903229) is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C(O)C3O)C2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCC(c2noc3ccccc23)CC1.
What is the InChIKey of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PHUAKKUXZOEKCP-ODMQKGIESA-N. The full InChI is InChI=1S/C29H37N3O5/c33-26-20-13-21(27(26)34)24-23(20)28(35)32(29(24)36)15-18-6-2-1-5-17(18)14-31-11-9-16(10-12-31)25-19-7-3-4-8-22(19)37-30-25/h3-4,7-8,16-18,20-21,23-24,26-27,33-34H,1-2,5-6,9-15H2/t17-,18-,20?,21?,23?,24?,26?,27?/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 507.63 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 50903229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).