10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

C27H32N2O4 — CID 110065068

IUPAC10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESCOc1ccc(C(C)C)cc1CN1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C27H32N2O4/c1-20(2)21-10-11-24(30-3)23(17-21)19-29-13-14-31-15-16-32-25-8-4-5-9-26(25)33-27-22(18-29)7-6-12-28-27/h4-12,17,20H,13-16,18-19H2,1-3H3
InChIKeyQIHOZNAOLQDOHG-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.42
Rot. Bonds4

About 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (PubChem CID 110065068) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

Molecular Properties

Compound Name10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
PubChem CID110065068
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESCOc1ccc(C(C)C)cc1CN1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C27H32N2O4/c1-20(2)21-10-11-24(30-3)23(17-21)19-29-13-14-31-15-16-32-25-8-4-5-9-26(25)33-27-22(18-29)7-6-12-28-27/h4-12,17,20H,13-16,18-19H2,1-3H3
InChIKeyQIHOZNAOLQDOHG-UHFFFAOYSA-N
XLogP5.42
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The IUPAC name of 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (CID 110065068) is 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.
What is the SMILES notation for 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The canonical SMILES for 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is COc1ccc(C(C)C)cc1CN1CCOCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The InChIKey is QIHOZNAOLQDOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-20(2)21-10-11-24(30-3)23(17-21)19-29-13-14-31-15-16-32-25-8-4-5-9-26(25)33-27-22(18-29)7-6-12-28-27/h4-12,17,20H,13-16,18-19H2,1-3H3.
What are the key properties of 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene has a molecular weight of 448.56 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is sourced from PubChem (CID 110065068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).