[(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate

About [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate

[(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate (PubChem CID 12043666) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate.

Molecular Properties

Compound Name	[(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate
PubChem CID	12043666
Molecular Formula	C34H44N2O2
Molecular Weight	512.74 g/mol
Exact Mass	512.34
IUPAC Name	[(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate
SMILES	CC1=NN=C2CCCCC2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChI	InChI=1S/C34H44N2O2/c1-21-31-27(25-11-7-8-12-30(25)36-35-21)20-29-26-14-13-23-19-24(38-32(37)22-9-5-4-6-10-22)15-17-33(23,2)28(26)16-18-34(29,31)3/h4-6,9-10,13,24-29,31H,7-8,11-12,14-20H2,1-3H3/t24-,25?,26+,27-,28-,29-,31-,33-,34-/m0/s1
InChIKey	DGMBMVAZVACHNK-LVOBRYOPSA-N
XLogP	8.04
TPSA	51.02 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate?

The IUPAC name of [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate (CID 12043666) is [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate.

What is the SMILES notation for [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate?

The canonical SMILES for [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate is CC1=NN=C2CCCCC2[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate?

The InChIKey is DGMBMVAZVACHNK-LVOBRYOPSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-21-31-27(25-11-7-8-12-30(25)36-35-21)20-29-26-14-13-23-19-24(38-32(37)22-9-5-4-6-10-22)15-17-33(23,2)28(26)16-18-34(29,31)3/h4-6,9-10,13,24-29,31H,7-8,11-12,14-20H2,1-3H3/t24-,25?,26+,27-,28-,29-,31-,33-,34-/m0/s1.

What are the key properties of [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate?

[(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate has a molecular weight of 512.74 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,7S,10R,11S,14S,15S,25S)-10,14,16-trimethyl-17,18-diazahexacyclo[12.12.0.02,11.05,10.015,25.019,24]hexacosa-4,16,18-trien-7-yl] benzoate is sourced from PubChem (CID 12043666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).