20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione

C23H25N7O5 — CID 130467146

IUPAC20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C23H25N7O5/c1-28-14-19-20(27-28)22(32)24-11-18-13-29(5-7-34-18)23(33)35-8-6-30-12-17(10-25-30)15-3-2-4-16(9-15)21(31)26-19/h2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,24,32)(H,26,31)
InChIKeyMRWWRTWRSTVNBI-UHFFFAOYSA-N
MW479.50 g/mol
LogP1.12
Rot. Bonds

About 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione

20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione (PubChem CID 130467146) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione.

Molecular Properties

Compound Name20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
PubChem CID130467146
Molecular FormulaC23H25N7O5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C23H25N7O5/c1-28-14-19-20(27-28)22(32)24-11-18-13-29(5-7-34-18)23(33)35-8-6-30-12-17(10-25-30)15-3-2-4-16(9-15)21(31)26-19/h2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,24,32)(H,26,31)
InChIKeyMRWWRTWRSTVNBI-UHFFFAOYSA-N
XLogP1.12
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The IUPAC name of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione (CID 130467146) is 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione.
What is the SMILES notation for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The canonical SMILES for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione is Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(c1)C(=O)N2.
What is the InChIKey of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The InChIKey is MRWWRTWRSTVNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-28-14-19-20(27-28)22(32)24-11-18-13-29(5-7-34-18)23(33)35-8-6-30-12-17(10-25-30)15-3-2-4-16(9-15)21(31)26-19/h2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,24,32)(H,26,31).
What are the key properties of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione has a molecular weight of 479.50 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione is sourced from PubChem (CID 130467146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).