4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione

C23H32N4O8 — CID 140665137

IUPAC4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione
SMILESO=C1OC2N(C3CCNCC3)CC3CN(c4cccnc4)CC2(C3)OC(=O)C(O)C(O)C(O)C1O
InChIInChI=1S/C23H32N4O8/c28-16-17(29)19(31)21(33)35-23-8-13(10-26(12-23)15-2-1-5-25-9-15)11-27(14-3-6-24-7-4-14)22(23)34-20(32)18(16)30/h1-2,5,9,13-14,16-19,22,24,28-31H,3-4,6-8,10-12H2
InChIKeyYWMUWMAQKPWDHM-UHFFFAOYSA-N
MW492.53 g/mol
LogP-2.42
Rot. Bonds2

About 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione

4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione (PubChem CID 140665137) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione.

Molecular Properties

Compound Name4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione
PubChem CID140665137
Molecular FormulaC23H32N4O8
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione
SMILESO=C1OC2N(C3CCNCC3)CC3CN(c4cccnc4)CC2(C3)OC(=O)C(O)C(O)C(O)C1O
InChIInChI=1S/C23H32N4O8/c28-16-17(29)19(31)21(33)35-23-8-13(10-26(12-23)15-2-1-5-25-9-15)11-27(14-3-6-24-7-4-14)22(23)34-20(32)18(16)30/h1-2,5,9,13-14,16-19,22,24,28-31H,3-4,6-8,10-12H2
InChIKeyYWMUWMAQKPWDHM-UHFFFAOYSA-N
XLogP-2.42
TPSA164.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione?
The IUPAC name of 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione (CID 140665137) is 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione.
What is the SMILES notation for 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione?
The canonical SMILES for 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione is O=C1OC2N(C3CCNCC3)CC3CN(c4cccnc4)CC2(C3)OC(=O)C(O)C(O)C(O)C1O.
What is the InChIKey of 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione?
The InChIKey is YWMUWMAQKPWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O8/c28-16-17(29)19(31)21(33)35-23-8-13(10-26(12-23)15-2-1-5-25-9-15)11-27(14-3-6-24-7-4-14)22(23)34-20(32)18(16)30/h1-2,5,9,13-14,16-19,22,24,28-31H,3-4,6-8,10-12H2.
What are the key properties of 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione?
4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione has a molecular weight of 492.53 g/mol, XLogP of -2.42, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydroxy-11-piperidin-4-yl-15-pyridin-3-yl-2,9-dioxa-11,15-diazatricyclo[11.3.1.01,10]heptadecane-3,8-dione is sourced from PubChem (CID 140665137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).