14-cyclooctyl-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

C24H29N3O3 — CID 71753775

IUPAC14-cyclooctyl-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
SMILESCC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C24H29N3O3/c1-14(2)12-18-20-23(25-21-17-11-10-16(28)13-19(17)30-22(18)21)27(26-24(20)29)15-8-6-4-3-5-7-9-15/h10-11,13-15,25H,3-9,12H2,1-2H3,(H,26,29)
InChIKeyUUEYVRYEEQTYHN-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.40
Rot. Bonds3

About 14-cyclooctyl-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-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 71753775) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 14-cyclooctyl-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-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 CID71753775
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name14-cyclooctyl-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
SMILESCC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C24H29N3O3/c1-14(2)12-18-20-23(25-21-17-11-10-16(28)13-19(17)30-22(18)21)27(26-24(20)29)15-8-6-4-3-5-7-9-15/h10-11,13-15,25H,3-9,12H2,1-2H3,(H,26,29)
InChIKeyUUEYVRYEEQTYHN-UHFFFAOYSA-N
XLogP5.40
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-cyclooctyl-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-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-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 71753775) is 14-cyclooctyl-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-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-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 CC(C)Cc1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCCC1.
What is the InChIKey of 14-cyclooctyl-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 UUEYVRYEEQTYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14(2)12-18-20-23(25-21-17-11-10-16(28)13-19(17)30-22(18)21)27(26-24(20)29)15-8-6-4-3-5-7-9-15/h10-11,13-15,25H,3-9,12H2,1-2H3,(H,26,29).
What are the key properties of 14-cyclooctyl-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-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 407.51 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclooctyl-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 71753775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).