10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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

C27H29N3O5 — CID 71706073

About 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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

10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 71706073) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 Name: 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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: 71706073
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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
• SMILES: COc1cc(-c2c3oc4c(C)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C(C)C)ccc1OCC(C)C
• InChI: InChI=1S/C27H29N3O5/c1-13(2)12-34-19-10-7-16(11-20(19)33-6)21-22-26(30(14(3)4)29-27(22)32)28-23-17-8-9-18(31)15(5)24(17)35-25(21)23/h7-11,13-14,28H,12H2,1-6H3,(H,29,32)
• InChIKey: TWDMFAZEDJNTSZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 71706073) is 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 COc1cc(-c2c3oc4c(C)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C(C)C)ccc1OCC(C)C.

What is the InChIKey of 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 TWDMFAZEDJNTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-13(2)12-34-19-10-7-16(11-20(19)33-6)21-22-26(30(14(3)4)29-27(22)32)28-23-17-8-9-18(31)15(5)24(17)35-25(21)23/h7-11,13-14,28H,12H2,1-6H3,(H,29,32).

What are the key properties of 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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?

10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 475.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 71706073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).