17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione

C21H24N8O2 — CID 122472082

IUPAC17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1
InChIInChI=1S/C21H24N8O2/c1-27-13-18-19(26-27)21(31)22-9-14-5-6-28(11-14)7-8-29-12-15(10-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,10,12-14H,5-9,11H2,1H3,(H,22,31)(H,25,30)
InChIKeyRDOTWECHZPUBFT-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.00
Rot. Bonds

About 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione

17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione (PubChem CID 122472082) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione.

Molecular Properties

Compound Name17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
PubChem CID122472082
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1
InChIInChI=1S/C21H24N8O2/c1-27-13-18-19(26-27)21(31)22-9-14-5-6-28(11-14)7-8-29-12-15(10-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,10,12-14H,5-9,11H2,1H3,(H,22,31)(H,25,30)
InChIKeyRDOTWECHZPUBFT-UHFFFAOYSA-N
XLogP1.00
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione?
The IUPAC name of 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione (CID 122472082) is 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione.
What is the SMILES notation for 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione?
The canonical SMILES for 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione is Cn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1.
What is the InChIKey of 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione?
The InChIKey is RDOTWECHZPUBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-27-13-18-19(26-27)21(31)22-9-14-5-6-28(11-14)7-8-29-12-15(10-23-29)16-3-2-4-17(24-16)20(30)25-18/h2-4,10,12-14H,5-9,11H2,1H3,(H,22,31)(H,25,30).
What are the key properties of 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione?
17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione has a molecular weight of 420.48 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione is sourced from PubChem (CID 122472082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).