4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C30H39N3O4 — CID 123736073

About 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 123736073) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
• PubChem CID: 123736073
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
• SMILES: CC1C2CC(c3c2c(O)n(C[C@H]2CCCC[C@@H]2CN2CCC(c4noc5ccccc45)CC2)c3O)C1O
• InChI: InChI=1S/C30H39N3O4/c1-17-22-14-23(28(17)34)26-25(22)29(35)33(30(26)36)16-20-7-3-2-6-19(20)15-32-12-10-18(11-13-32)27-21-8-4-5-9-24(21)37-31-27/h4-5,8-9,17-20,22-23,28,34-36H,2-3,6-7,10-16H2,1H3/t17?,19-,20-,22?,23?,28?/m1/s1
• InChIKey: LRJCRPDBTAYHGG-UOUCBTNTSA-N
• XLogP: 5.31
• TPSA: 94.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?

The IUPAC name of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 123736073) is 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

What is the SMILES notation for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?

The canonical SMILES for 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is CC1C2CC(c3c2c(O)n(C[C@H]2CCCC[C@@H]2CN2CCC(c4noc5ccccc45)CC2)c3O)C1O.

What is the InChIKey of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?

The InChIKey is LRJCRPDBTAYHGG-UOUCBTNTSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-17-22-14-23(28(17)34)26-25(22)29(35)33(30(26)36)16-20-7-3-2-6-19(20)15-32-12-10-18(11-13-32)27-21-8-4-5-9-24(21)37-31-27/h4-5,8-9,17-20,22-23,28,34-36H,2-3,6-7,10-16H2,1H3/t17?,19-,20-,22?,23?,28?/m1/s1.

What are the key properties of 4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?

4-[[(1S,2S)-2-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 505.66 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 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]-9-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 123736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).