1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone

C24H48N12O6 — CID 24806702

IUPAC1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone
SMILESCC(C)CN1CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)N1
InChIInChI=1S/C24H48N12O6/c1-16(2)10-34-13-22(40)28-26-8-20(38)32-36(12-18(5)6)15-24(42)30-27-9-21(39)33-35(11-17(3)4)14-23(41)29-25-7-19(37)31-34/h16-18,25-27H,7-15H2,1-6H3,(H,28,40)(H,29,41)(H,30,42)(H,31,37)(H,32,38)(H,33,39)
InChIKeyQJVREELHXQPISA-UHFFFAOYSA-N
MW600.73 g/mol
LogP-4.17
Rot. Bonds6

About 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone

1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone (PubChem CID 24806702) has the molecular formula C24H48N12O6 and a molecular weight of 600.73 g/mol. Its IUPAC name is 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone.

Molecular Properties

Compound Name1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone
PubChem CID24806702
Molecular FormulaC24H48N12O6
Molecular Weight600.73 g/mol
Exact Mass600.38
IUPAC Name1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone
SMILESCC(C)CN1CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)N1
InChIInChI=1S/C24H48N12O6/c1-16(2)10-34-13-22(40)28-26-8-20(38)32-36(12-18(5)6)15-24(42)30-27-9-21(39)33-35(11-17(3)4)14-23(41)29-25-7-19(37)31-34/h16-18,25-27H,7-15H2,1-6H3,(H,28,40)(H,29,41)(H,30,42)(H,31,37)(H,32,38)(H,33,39)
InChIKeyQJVREELHXQPISA-UHFFFAOYSA-N
XLogP-4.17
TPSA220.41 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 5-4.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone?
The IUPAC name of 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone (CID 24806702) is 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone.
What is the SMILES notation for 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone?
The canonical SMILES for 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone is CC(C)CN1CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)NN(CC(C)C)CC(=O)NNCC(=O)N1.
What is the InChIKey of 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone?
The InChIKey is QJVREELHXQPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N12O6/c1-16(2)10-34-13-22(40)28-26-8-20(38)32-36(12-18(5)6)15-24(42)30-27-9-21(39)33-35(11-17(3)4)14-23(41)29-25-7-19(37)31-34/h16-18,25-27H,7-15H2,1-6H3,(H,28,40)(H,29,41)(H,30,42)(H,31,37)(H,32,38)(H,33,39).
What are the key properties of 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone?
1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone has a molecular weight of 600.73 g/mol, XLogP of -4.17, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,17-tris(2-methylpropyl)-1,2,5,6,9,10,13,14,17,18,21,22-dodecazacyclotetracosane-3,7,11,15,19,23-hexone is sourced from PubChem (CID 24806702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).