(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride

C32H44Cl2N4O6 — CID 172760817

About (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride

(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride (PubChem CID 172760817) has the molecular formula C32H44Cl2N4O6 and a molecular weight of 651.63 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride
• PubChem CID: 172760817
• Molecular Formula: C32H44Cl2N4O6
• Molecular Weight: 651.63 g/mol
• Exact Mass: 650.26
• IUPAC Name: (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride
• SMILES: COc1ccc2c(COc3cccc4[nH]c(C(=O)O)cc34)coc2c1.C[C@H]1CN(CCN2CCC(N)CC2)CC[C@@H]1O.Cl.Cl
• InChI: InChI=1S/C19H15NO5.C13H27N3O.2ClH/c1-23-12-5-6-13-11(10-25-18(13)7-12)9-24-17-4-2-3-15-14(17)8-16(20-15)19(21)22;1-11-10-16(7-4-13(11)17)9-8-15-5-2-12(14)3-6-15;;/h2-8,10,20H,9H2,1H3,(H,21,22);11-13,17H,2-10,14H2,1H3;2*1H/t;11-,13-;;/m.0../s1
• InChIKey: LQUGBDHLZUHYJL-CWTIHUQZSA-N
• XLogP: 5.16
• TPSA: 137.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride?

The IUPAC name of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride (CID 172760817) is (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride is COc1ccc2c(COc3cccc4[nH]c(C(=O)O)cc34)coc2c1.C[C@H]1CN(CCN2CCC(N)CC2)CC[C@@H]1O.Cl.Cl.

What is the InChIKey of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride?

The InChIKey is LQUGBDHLZUHYJL-CWTIHUQZSA-N. The full InChI is InChI=1S/C19H15NO5.C13H27N3O.2ClH/c1-23-12-5-6-13-11(10-25-18(13)7-12)9-24-17-4-2-3-15-14(17)8-16(20-15)19(21)22;1-11-10-16(7-4-13(11)17)9-8-15-5-2-12(14)3-6-15;;/h2-8,10,20H,9H2,1H3,(H,21,22);11-13,17H,2-10,14H2,1H3;2*1H/t;11-,13-;;/m.0../s1.

What are the key properties of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride?

(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride has a molecular weight of 651.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 172760817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).