phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate

C29H24N2O2 — CID 71720924

IUPACphenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C29H24N2O2/c1-20-8-7-12-25(29(32)33-24-10-3-2-4-11-24)28(20)21-14-15-27-23(16-21)18-31-19-30(27)17-22-9-5-6-13-26(22)31/h2-16H,17-19H2,1H3
InChIKeyBAJTVZAISVDUFQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.18
Rot. Bonds3

About phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate

phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate (PubChem CID 71720924) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate.

Molecular Properties

Compound Namephenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
PubChem CID71720924
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Namephenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C29H24N2O2/c1-20-8-7-12-25(29(32)33-24-10-3-2-4-11-24)28(20)21-14-15-27-23(16-21)18-31-19-30(27)17-22-9-5-6-13-26(22)31/h2-16H,17-19H2,1H3
InChIKeyBAJTVZAISVDUFQ-UHFFFAOYSA-N
XLogP6.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The IUPAC name of phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate (CID 71720924) is phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate.
What is the SMILES notation for phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The canonical SMILES for phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2)c1-c1ccc2c(c1)CN1CN2Cc2ccccc21.
What is the InChIKey of phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
The InChIKey is BAJTVZAISVDUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-20-8-7-12-25(29(32)33-24-10-3-2-4-11-24)28(20)21-14-15-27-23(16-21)18-31-19-30(27)17-22-9-5-6-13-26(22)31/h2-16H,17-19H2,1H3.
What are the key properties of phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate?
phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate has a molecular weight of 432.52 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-5-yl)-3-methylbenzoate is sourced from PubChem (CID 71720924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).