4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol

C28H36N4O4 — CID 123622261

About 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol

4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol (PubChem CID 123622261) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
• PubChem CID: 123622261
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
• SMILES: Oc1c2c(c(O)n1C[C@H]1CCC[C@@H]1CN1CCC(c3[nH]nc4ccccc34)CC1)C1CC2C(O)C1O
• InChI: InChI=1S/C28H36N4O4/c33-25-19-12-20(26(25)34)23-22(19)27(35)32(28(23)36)14-17-5-3-4-16(17)13-31-10-8-15(9-11-31)24-18-6-1-2-7-21(18)29-30-24/h1-2,6-7,15-17,19-20,25-26,33-36H,3-5,8-14H2,(H,29,30)/t16-,17-,19?,20?,25?,26?/m1/s1
• InChIKey: YKGBXAXTCXITMH-CFDDICMDSA-N
• XLogP: 3.38
• TPSA: 117.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol?

The IUPAC name of 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol (CID 123622261) is 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol.

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

The canonical SMILES for 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol is Oc1c2c(c(O)n1C[C@H]1CCC[C@@H]1CN1CCC(c3[nH]nc4ccccc34)CC1)C1CC2C(O)C1O.

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

The InChIKey is YKGBXAXTCXITMH-CFDDICMDSA-N. The full InChI is InChI=1S/C28H36N4O4/c33-25-19-12-20(26(25)34)23-22(19)27(35)32(28(23)36)14-17-5-3-4-16(17)13-31-10-8-15(9-11-31)24-18-6-1-2-7-21(18)29-30-24/h1-2,6-7,15-17,19-20,25-26,33-36H,3-5,8-14H2,(H,29,30)/t16-,17-,19?,20?,25?,26?/m1/s1.

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

4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol has a molecular weight of 492.62 g/mol, XLogP of 3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-[[4-(2H-indazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol is sourced from PubChem (CID 123622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).