16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C26H34N8O3 — CID 122472096

IUPAC16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCN(CCO)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C26H34N8O3/c35-15-14-32-12-8-20(9-13-32)34-18-23-24(31-34)26(37)27-10-3-1-2-4-11-33-17-19(16-28-33)21-6-5-7-22(29-21)25(36)30-23/h5-7,16-18,20,35H,1-4,8-15H2,(H,27,37)(H,30,36)
InChIKeyGETIDMCBQRRWBD-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.33
Rot. Bonds3

About 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472096) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472096
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCN(CCO)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C26H34N8O3/c35-15-14-32-12-8-20(9-13-32)34-18-23-24(31-34)26(37)27-10-3-1-2-4-11-33-17-19(16-28-33)21-6-5-7-22(29-21)25(36)30-23/h5-7,16-18,20,35H,1-4,8-15H2,(H,27,37)(H,30,36)
InChIKeyGETIDMCBQRRWBD-UHFFFAOYSA-N
XLogP2.33
TPSA130.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472096) is 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is O=C1Nc2cn(C3CCN(CCO)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is GETIDMCBQRRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c35-15-14-32-12-8-20(9-13-32)34-18-23-24(31-34)26(37)27-10-3-1-2-4-11-33-17-19(16-28-33)21-6-5-7-22(29-21)25(36)30-23/h5-7,16-18,20,35H,1-4,8-15H2,(H,27,37)(H,30,36).
What are the key properties of 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 506.61 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).