16-(oxan-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

C24H29N7O3 — CID 122472083

IUPAC16-(oxan-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(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C24H29N7O3/c32-23-20-7-5-6-19(27-20)17-14-26-30(15-17)11-4-2-1-3-10-25-24(33)22-21(28-23)16-31(29-22)18-8-12-34-13-9-18/h5-7,14-16,18H,1-4,8-13H2,(H,25,33)(H,28,32)
InChIKeyKMRXRCNVWHQNQQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.05
Rot. Bonds1

About 16-(oxan-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-(oxan-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 122472083) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 16-(oxan-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-(oxan-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 CID122472083
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name16-(oxan-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(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C24H29N7O3/c32-23-20-7-5-6-19(27-20)17-14-26-30(15-17)11-4-2-1-3-10-25-24(33)22-21(28-23)16-31(29-22)18-8-12-34-13-9-18/h5-7,14-16,18H,1-4,8-13H2,(H,25,33)(H,28,32)
InChIKeyKMRXRCNVWHQNQQ-UHFFFAOYSA-N
XLogP3.05
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-(oxan-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-(oxan-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-(oxan-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 122472083) is 16-(oxan-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-(oxan-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-(oxan-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(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of 16-(oxan-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 KMRXRCNVWHQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c32-23-20-7-5-6-19(27-20)17-14-26-30(15-17)11-4-2-1-3-10-25-24(33)22-21(28-23)16-31(29-22)18-8-12-34-13-9-18/h5-7,14-16,18H,1-4,8-13H2,(H,25,33)(H,28,32).
What are the key properties of 16-(oxan-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-(oxan-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 463.54 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(oxan-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 122472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).