methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate

C22H28N2O3 — CID 597899

IUPACmethyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
SMILESCOC(=O)CC12CCCN3CCC4(c5ccccc5N(C(C)=O)C4CC1)C32
InChIInChI=1S/C22H28N2O3/c1-15(25)24-17-7-4-3-6-16(17)22-11-13-23-12-5-9-21(20(22)23,10-8-18(22)24)14-19(26)27-2/h3-4,6-7,18,20H,5,8-14H2,1-2H3
InChIKeyCGBORLREKLCHSI-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate

methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate (PubChem CID 597899) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
PubChem CID597899
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
SMILESCOC(=O)CC12CCCN3CCC4(c5ccccc5N(C(C)=O)C4CC1)C32
InChIInChI=1S/C22H28N2O3/c1-15(25)24-17-7-4-3-6-16(17)22-11-13-23-12-5-9-21(20(22)23,10-8-18(22)24)14-19(26)27-2/h3-4,6-7,18,20H,5,8-14H2,1-2H3
InChIKeyCGBORLREKLCHSI-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate?
The IUPAC name of methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate (CID 597899) is methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate.
What is the SMILES notation for methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate?
The canonical SMILES for methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate is COC(=O)CC12CCCN3CCC4(c5ccccc5N(C(C)=O)C4CC1)C32.
What is the InChIKey of methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate?
The InChIKey is CGBORLREKLCHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(25)24-17-7-4-3-6-16(17)22-11-13-23-12-5-9-21(20(22)23,10-8-18(22)24)14-19(26)27-2/h3-4,6-7,18,20H,5,8-14H2,1-2H3.
What are the key properties of methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate?
methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate has a molecular weight of 368.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate is sourced from PubChem (CID 597899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).