propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

C27H28N2O2 — CID 100954716

IUPACpropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C)C)ccc21
InChIInChI=1S/C27H28N2O2/c1-17(2)31-27(30)23-7-5-6-19(4)26(23)20-9-11-25-22(13-20)15-29-16-28(25)14-21-12-18(3)8-10-24(21)29/h5-13,17H,14-16H2,1-4H3
InChIKeyFTFPVVCMPVKZQH-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.83
Rot. Bonds3

About propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (PubChem CID 100954716) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
PubChem CID100954716
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namepropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C)C)ccc21
InChIInChI=1S/C27H28N2O2/c1-17(2)31-27(30)23-7-5-6-19(4)26(23)20-9-11-25-22(13-20)15-29-16-28(25)14-21-12-18(3)8-10-24(21)29/h5-13,17H,14-16H2,1-4H3
InChIKeyFTFPVVCMPVKZQH-UHFFFAOYSA-N
XLogP5.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The IUPAC name of propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (CID 100954716) is propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is Cc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OC(C)C)ccc21.
What is the InChIKey of propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The InChIKey is FTFPVVCMPVKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17(2)31-27(30)23-7-5-6-19(4)26(23)20-9-11-25-22(13-20)15-29-16-28(25)14-21-12-18(3)8-10-24(21)29/h5-13,17H,14-16H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate has a molecular weight of 412.53 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is sourced from PubChem (CID 100954716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).