2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one

C30H40N2O2 — CID 163092884

About 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one

2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one (PubChem CID 163092884) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one
• PubChem CID: 163092884
• Molecular Formula: C30H40N2O2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.31
• IUPAC Name: 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one
• SMILES: CC(C(=O)N1CCCC2=CC3CC(CN4CCCCC34)C21)c1ccc(CC2CCCC2=O)cc1
• InChI: InChI=1S/C30H40N2O2/c1-20(22-12-10-21(11-13-22)16-23-6-4-9-28(23)33)30(34)32-15-5-7-24-17-25-18-26(29(24)32)19-31-14-3-2-8-27(25)31/h10-13,17,20,23,25-27,29H,2-9,14-16,18-19H2,1H3
• InChIKey: CYQQZZORTQRXAJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one?

The IUPAC name of 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one (CID 163092884) is 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one.

What is the SMILES notation for 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one?

The canonical SMILES for 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one is CC(C(=O)N1CCCC2=CC3CC(CN4CCCCC34)C21)c1ccc(CC2CCCC2=O)cc1.

What is the InChIKey of 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one?

The InChIKey is CYQQZZORTQRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-20(22-12-10-21(11-13-22)16-23-6-4-9-28(23)33)30(34)32-15-5-7-24-17-25-18-26(29(24)32)19-31-14-3-2-8-27(25)31/h10-13,17,20,23,25-27,29H,2-9,14-16,18-19H2,1H3.

What are the key properties of 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one?

2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one has a molecular weight of 460.66 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-1-oxopropan-2-yl]phenyl]methyl]cyclopentan-1-one is sourced from PubChem (CID 163092884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).