14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C25H31N3O3 — CID 71702343

IUPAC14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCc1c(=O)ccc2c1oc1c(CC(C)C)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C25H31N3O3/c1-14(2)13-18-20-24(28(27-25(20)30)16-9-7-5-4-6-8-10-16)26-21-17-11-12-19(29)15(3)22(17)31-23(18)21/h11-12,14,16,26H,4-10,13H2,1-3H3,(H,27,30)
InChIKeyPAERRBXOKWQBCM-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.71
Rot. Bonds3

About 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71702343) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71702343
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCc1c(=O)ccc2c1oc1c(CC(C)C)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C25H31N3O3/c1-14(2)13-18-20-24(28(27-25(20)30)16-9-7-5-4-6-8-10-16)26-21-17-11-12-19(29)15(3)22(17)31-23(18)21/h11-12,14,16,26H,4-10,13H2,1-3H3,(H,27,30)
InChIKeyPAERRBXOKWQBCM-UHFFFAOYSA-N
XLogP5.71
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71702343) is 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is Cc1c(=O)ccc2c1oc1c(CC(C)C)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12.
What is the InChIKey of 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is PAERRBXOKWQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-14(2)13-18-20-24(28(27-25(20)30)16-9-7-5-4-6-8-10-16)26-21-17-11-12-19(29)15(3)22(17)31-23(18)21/h11-12,14,16,26H,4-10,13H2,1-3H3,(H,27,30).
What are the key properties of 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 421.54 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclooctyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).