5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one

C31H34ClN7O4 — CID 66717994

About 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one

5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one (PubChem CID 66717994) has the molecular formula C31H34ClN7O4 and a molecular weight of 604.11 g/mol. Its IUPAC name is 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one.

Molecular Properties

• Compound Name: 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one
• PubChem CID: 66717994
• Molecular Formula: C31H34ClN7O4
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.24
• IUPAC Name: 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one
• SMILES: COc1cc2ncnc3c2cc1OCCN(C(=O)CNCCc1ccncc1)CC(=O)NCCCc1ccc(Cl)cc1N3
• InChI: InChI=1S/C31H34ClN7O4/c1-42-27-17-26-24-16-28(27)43-14-13-39(30(41)18-34-12-8-21-6-10-33-11-7-21)19-29(40)35-9-2-3-22-4-5-23(32)15-25(22)38-31(24)37-20-36-26/h4-7,10-11,15-17,20,34H,2-3,8-9,12-14,18-19H2,1H3,(H,35,40)(H,36,37,38)
• InChIKey: SLCMTFQUWVLGRT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one?

The IUPAC name of 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one (CID 66717994) is 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one.

What is the SMILES notation for 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one?

The canonical SMILES for 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one is COc1cc2ncnc3c2cc1OCCN(C(=O)CNCCc1ccncc1)CC(=O)NCCCc1ccc(Cl)cc1N3.

What is the InChIKey of 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one?

The InChIKey is SLCMTFQUWVLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O4/c1-42-27-17-26-24-16-28(27)43-14-13-39(30(41)18-34-12-8-21-6-10-33-11-7-21)19-29(40)35-9-2-3-22-4-5-23(32)15-25(22)38-31(24)37-20-36-26/h4-7,10-11,15-17,20,34H,2-3,8-9,12-14,18-19H2,1H3,(H,35,40)(H,36,37,38).

What are the key properties of 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one?

5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one has a molecular weight of 604.11 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one is sourced from PubChem (CID 66717994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).