6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride

C27H38ClN7O4 — CID 155939988

About 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride

6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride (PubChem CID 155939988) has the molecular formula C27H38ClN7O4 and a molecular weight of 560.10 g/mol. Its IUPAC name is 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride.

Molecular Properties

• Compound Name: 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride
• PubChem CID: 155939988
• Molecular Formula: C27H38ClN7O4
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.27
• IUPAC Name: 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride
• SMILES: Cl.Cn1nc2c3c1CCC(C3)NC(=O)CN(CCc1ccccc1)C(=O)CCCN(C(=O)CN)CCNC2=O
• InChI: InChI=1S/C27H37N7O4.ClH/c1-32-22-10-9-20-16-21(22)26(31-32)27(38)29-12-15-33(25(37)17-28)13-5-8-24(36)34(18-23(35)30-20)14-11-19-6-3-2-4-7-19;/h2-4,6-7,20H,5,8-18,28H2,1H3,(H,29,38)(H,30,35);1H
• InChIKey: XKXGPGJMVMUHAS-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 142.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride?

The IUPAC name of 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride (CID 155939988) is 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride.

What is the SMILES notation for 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride?

The canonical SMILES for 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride is Cl.Cn1nc2c3c1CCC(C3)NC(=O)CN(CCc1ccccc1)C(=O)CCCN(C(=O)CN)CCNC2=O.

What is the InChIKey of 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride?

The InChIKey is XKXGPGJMVMUHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4.ClH/c1-32-22-10-9-20-16-21(22)26(31-32)27(38)29-12-15-33(25(37)17-28)13-5-8-24(36)34(18-23(35)30-20)14-11-19-6-3-2-4-7-19;/h2-4,6-7,20H,5,8-18,28H2,1H3,(H,29,38)(H,30,35);1H.

What are the key properties of 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride?

6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride has a molecular weight of 560.10 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride is sourced from PubChem (CID 155939988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).