phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone

C33H30N2O2 — CID 76526666

IUPACphenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone
SMILESCC1CCC2C(C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5ccccc5)cc4nc13)OC2(C)C
InChIInChI=1S/C33H30N2O2/c1-19-13-15-25-24(17-19)28-30-29(22-11-7-8-12-23(22)32(28)37-33(25,2)3)34-26-16-14-21(18-27(26)35-30)31(36)20-9-5-4-6-10-20/h4-12,14,16,18-19,24-25H,13,15,17H2,1-3H3
InChIKeyZNHHXUMYZMUNOO-UHFFFAOYSA-N
MW486.62 g/mol
LogP7.86
Rot. Bonds2

About phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone

phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone (PubChem CID 76526666) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone.

Molecular Properties

Compound Namephenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone
PubChem CID76526666
Molecular FormulaC33H30N2O2
Molecular Weight486.62 g/mol
Exact Mass486.23
IUPAC Namephenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone
SMILESCC1CCC2C(C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5ccccc5)cc4nc13)OC2(C)C
InChIInChI=1S/C33H30N2O2/c1-19-13-15-25-24(17-19)28-30-29(22-11-7-8-12-23(22)32(28)37-33(25,2)3)34-26-16-14-21(18-27(26)35-30)31(36)20-9-5-4-6-10-20/h4-12,14,16,18-19,24-25H,13,15,17H2,1-3H3
InChIKeyZNHHXUMYZMUNOO-UHFFFAOYSA-N
XLogP7.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone?
The IUPAC name of phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone (CID 76526666) is phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone.
What is the SMILES notation for phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone?
The canonical SMILES for phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone is CC1CCC2C(C1)c1c(c3ccccc3c3nc4ccc(C(=O)c5ccccc5)cc4nc13)OC2(C)C.
What is the InChIKey of phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone?
The InChIKey is ZNHHXUMYZMUNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-19-13-15-25-24(17-19)28-30-29(22-11-7-8-12-23(22)32(28)37-33(25,2)3)34-26-16-14-21(18-27(26)35-30)31(36)20-9-5-4-6-10-20/h4-12,14,16,18-19,24-25H,13,15,17H2,1-3H3.
What are the key properties of phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone?
phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone has a molecular weight of 486.62 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl)methanone is sourced from PubChem (CID 76526666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).