17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C22H26N6O2 — CID 660123

IUPAC17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21
InChIInChI=1S/C22H26N6O2/c1-15(2)13-28-20-18(19-21(28)25-17-6-4-3-5-16(17)24-19)22(29)27(14-23-20)8-7-26-9-11-30-12-10-26/h3-6,14-15H,7-13H2,1-2H3
InChIKeyUZEDOLZGHXNXQZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.28
Rot. Bonds5

About 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 660123) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID660123
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21
InChIInChI=1S/C22H26N6O2/c1-15(2)13-28-20-18(19-21(28)25-17-6-4-3-5-16(17)24-19)22(29)27(14-23-20)8-7-26-9-11-30-12-10-26/h3-6,14-15H,7-13H2,1-2H3
InChIKeyUZEDOLZGHXNXQZ-UHFFFAOYSA-N
XLogP2.28
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 660123) is 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21.
What is the InChIKey of 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is UZEDOLZGHXNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(2)13-28-20-18(19-21(28)25-17-6-4-3-5-16(17)24-19)22(29)27(14-23-20)8-7-26-9-11-30-12-10-26/h3-6,14-15H,7-13H2,1-2H3.
What are the key properties of 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 406.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-methylpropyl)-13-(2-morpholin-4-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 660123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).