7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione

C16H22N2O4 — CID 90910582

IUPAC7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione
SMILESO=C1C(O)CC2NCC3C4C(=O)C(O)CC5NCC(C1C23)C54
InChIInChI=1S/C16H22N2O4/c19-9-1-7-11-5(3-17-7)14-12-6(13(11)15(9)21)4-18-8(12)2-10(20)16(14)22/h5-14,17-20H,1-4H2
InChIKeyKTMRQJKNVREIOR-UHFFFAOYSA-N
MW306.36 g/mol
LogP-1.69
Rot. Bonds

About 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione

7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione (PubChem CID 90910582) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione.

Molecular Properties

Compound Name7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione
PubChem CID90910582
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione
SMILESO=C1C(O)CC2NCC3C4C(=O)C(O)CC5NCC(C1C23)C54
InChIInChI=1S/C16H22N2O4/c19-9-1-7-11-5(3-17-7)14-12-6(13(11)15(9)21)4-18-8(12)2-10(20)16(14)22/h5-14,17-20H,1-4H2
InChIKeyKTMRQJKNVREIOR-UHFFFAOYSA-N
XLogP-1.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione?
The IUPAC name of 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione (CID 90910582) is 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione.
What is the SMILES notation for 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione?
The canonical SMILES for 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione is O=C1C(O)CC2NCC3C4C(=O)C(O)CC5NCC(C1C23)C54.
What is the InChIKey of 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione?
The InChIKey is KTMRQJKNVREIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-9-1-7-11-5(3-17-7)14-12-6(13(11)15(9)21)4-18-8(12)2-10(20)16(14)22/h5-14,17-20H,1-4H2.
What are the key properties of 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione?
7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione has a molecular weight of 306.36 g/mol, XLogP of -1.69, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dihydroxy-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadecane-8,16-dione is sourced from PubChem (CID 90910582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).