CID 163137591

C69H84N4O6 — CID 163137591

About CID 163137591

CID 163137591 (PubChem CID 163137591) has the molecular formula C69H84N4O6 and a molecular weight of 1065.45 g/mol.

Molecular Properties

• Compound Name: CID 163137591
• PubChem CID: 163137591
• Molecular Formula: C69H84N4O6
• Molecular Weight: 1065.45 g/mol
• Exact Mass: 1064.64
• IUPAC Name: —
• SMILES: CCCC1C2CC(CC3=CCNC(=C3)Nc3ccc4ccc(cc4c3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCC4(CCCC4)CC3)C1O)CC1C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C1C2
• InChI: InChI=1S/C69H84N4O6/c1-4-10-59-53-32-47(31-50-17-20-58(49-11-6-5-7-12-49)60-40-63(77)64(79-3)37-51(60)16-19-56(74)39-62(76)61(50)36-53)29-46-21-28-71-66(34-46)73-55-18-15-48-14-13-45(30-52(48)35-55)33-57(75)43-70-41-44(2)54-38-65(72-42-54)69(67(59)78)26-24-68(25-27-69)22-8-9-23-68/h5-7,11-15,18,21,30,34-35,37-38,40,42,44,47,50,53,57-59,61,67,70-73,75,77-78H,4,8-10,16,19,22-29,31-33,36,39,41,43H2,1-3H3
• InChIKey: IOLXWHDGQRYQRK-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 155.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.45
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163137591?

The IUPAC name of CID 163137591 (CID 163137591) is not available.

What is the SMILES notation for CID 163137591?

The canonical SMILES for CID 163137591 is CCCC1C2CC(CC3=CCNC(=C3)Nc3ccc4ccc(cc4c3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCC4(CCCC4)CC3)C1O)CC1C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C1C2.

What is the InChIKey of CID 163137591?

The InChIKey is IOLXWHDGQRYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H84N4O6/c1-4-10-59-53-32-47(31-50-17-20-58(49-11-6-5-7-12-49)60-40-63(77)64(79-3)37-51(60)16-19-56(74)39-62(76)61(50)36-53)29-46-21-28-71-66(34-46)73-55-18-15-48-14-13-45(30-52(48)35-55)33-57(75)43-70-41-44(2)54-38-65(72-42-54)69(67(59)78)26-24-68(25-27-69)22-8-9-23-68/h5-7,11-15,18,21,30,34-35,37-38,40,42,44,47,50,53,57-59,61,67,70-73,75,77-78H,4,8-10,16,19,22-29,31-33,36,39,41,43H2,1-3H3.

What are the key properties of CID 163137591?

CID 163137591 has a molecular weight of 1065.45 g/mol, XLogP of 12.47, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163137591 is sourced from PubChem (CID 163137591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).