2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone

C28H38N2O4 — CID 51522264

IUPAC2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone
SMILESO=C1C2CCCCC2C(=O)C2C1CCC1NC3C(CCC4C(=O)C5CCCCC5C(=O)C43)NC12
InChIInChI=1S/C28H38N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h13-24,29-30H,1-12H2
InChIKeyDPSBYDJGOBBAKT-UHFFFAOYSA-N
MW466.62 g/mol
LogP2.62
Rot. Bonds

About 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone

2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone (PubChem CID 51522264) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone.

Molecular Properties

Compound Name2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone
PubChem CID51522264
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone
SMILESO=C1C2CCCCC2C(=O)C2C1CCC1NC3C(CCC4C(=O)C5CCCCC5C(=O)C43)NC12
InChIInChI=1S/C28H38N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h13-24,29-30H,1-12H2
InChIKeyDPSBYDJGOBBAKT-UHFFFAOYSA-N
XLogP2.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone?
The IUPAC name of 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone (CID 51522264) is 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone.
What is the SMILES notation for 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone?
The canonical SMILES for 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone is O=C1C2CCCCC2C(=O)C2C1CCC1NC3C(CCC4C(=O)C5CCCCC5C(=O)C43)NC12.
What is the InChIKey of 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone?
The InChIKey is DPSBYDJGOBBAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h13-24,29-30H,1-12H2.
What are the key properties of 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone?
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone has a molecular weight of 466.62 g/mol, XLogP of 2.62, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone is sourced from PubChem (CID 51522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).