(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride

C32H39Cl2N5O7 — CID 171708967

About (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride

(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride (PubChem CID 171708967) has the molecular formula C32H39Cl2N5O7 and a molecular weight of 676.60 g/mol. Its IUPAC name is (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride
• PubChem CID: 171708967
• Molecular Formula: C32H39Cl2N5O7
• Molecular Weight: 676.60 g/mol
• Exact Mass: 675.22
• IUPAC Name: (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3ncccc3OCCN)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.Cl.Cl
• InChI: InChI=1S/C32H37N5O7.2ClH/c1-41-28-17-21-6-10-26(28)43-20-30(39)36-24-19-37(32(40)31-27(42-16-13-33)3-2-14-34-31)15-12-25(24)44-23-8-4-22(5-9-23)18-35-29(38)11-7-21;;/h2-6,8-10,14,17,24-25H,7,11-13,15-16,18-20,33H2,1H3,(H,35,38)(H,36,39);2*1H/t24-,25-;;/m1../s1
• InChIKey: SVIWXHGJGOREMJ-LBDKHHEASA-N
• XLogP: 2.69
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.60
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride?

The IUPAC name of (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride (CID 171708967) is (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride.

What is the SMILES notation for (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride?

The canonical SMILES for (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3ncccc3OCCN)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.Cl.Cl.

What is the InChIKey of (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride?

The InChIKey is SVIWXHGJGOREMJ-LBDKHHEASA-N. The full InChI is InChI=1S/C32H37N5O7.2ClH/c1-41-28-17-21-6-10-26(28)43-20-30(39)36-24-19-37(32(40)31-27(42-16-13-33)3-2-14-34-31)15-12-25(24)44-23-8-4-22(5-9-23)18-35-29(38)11-7-21;;/h2-6,8-10,14,17,24-25H,7,11-13,15-16,18-20,33H2,1H3,(H,35,38)(H,36,39);2*1H/t24-,25-;;/m1../s1.

What are the key properties of (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride?

(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride has a molecular weight of 676.60 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride is sourced from PubChem (CID 171708967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).