6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C26H27N3O4 — CID 71700670

IUPAC6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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(-c3ccc(OCC(C)C)cc3)c3c(=O)[nH]n(C(C)C)c3[nH]c12
InChIInChI=1S/C26H27N3O4/c1-13(2)12-32-17-8-6-16(7-9-17)20-21-25(29(14(3)4)28-26(21)31)27-22-18-10-11-19(30)15(5)23(18)33-24(20)22/h6-11,13-14,27H,12H2,1-5H3,(H,28,31)
InChIKeyRNHSPERRTIUALQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.51
Rot. Bonds5

About 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 71700670) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 Name6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 CID71700670
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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(-c3ccc(OCC(C)C)cc3)c3c(=O)[nH]n(C(C)C)c3[nH]c12
InChIInChI=1S/C26H27N3O4/c1-13(2)12-32-17-8-6-16(7-9-17)20-21-25(29(14(3)4)28-26(21)31)27-22-18-10-11-19(30)15(5)23(18)33-24(20)22/h6-11,13-14,27H,12H2,1-5H3,(H,28,31)
InChIKeyRNHSPERRTIUALQ-UHFFFAOYSA-N
XLogP5.51
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 71700670) is 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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(-c3ccc(OCC(C)C)cc3)c3c(=O)[nH]n(C(C)C)c3[nH]c12.
What is the InChIKey of 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 RNHSPERRTIUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-13(2)12-32-17-8-6-16(7-9-17)20-21-25(29(14(3)4)28-26(21)31)27-22-18-10-11-19(30)15(5)23(18)33-24(20)22/h6-11,13-14,27H,12H2,1-5H3,(H,28,31).
What are the key properties of 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 445.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-[4-(2-methylpropoxy)phenyl]-14-propan-2-yl-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 71700670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).