acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione

C22H22N2O6 — CID 139195740

IUPACacetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione
SMILESCC(=O)O.CC(=O)O.O=C1N[C@H]2c3ccccc3[C@@H]1[C@@H]1NC(=O)[C@H]2c2ccccc21
InChIInChI=1S/C18H14N2O2.2C2H4O2/c21-17-13-9-5-1-3-7-11(9)15(19-17)14-10-6-2-4-8-12(10)16(13)20-18(14)22;2*1-2(3)4/h1-8,13-16H,(H,19,21)(H,20,22);2*1H3,(H,3,4)/t13-,14+,15+,16-;;
InChIKeyHWZDAJKJWISPNZ-OCWZZJSASA-N
MW410.43 g/mol
LogP2.09
Rot. Bonds

About acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione

acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione (PubChem CID 139195740) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione.

Molecular Properties

Compound Nameacetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione
PubChem CID139195740
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameacetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione
SMILESCC(=O)O.CC(=O)O.O=C1N[C@H]2c3ccccc3[C@@H]1[C@@H]1NC(=O)[C@H]2c2ccccc21
InChIInChI=1S/C18H14N2O2.2C2H4O2/c21-17-13-9-5-1-3-7-11(9)15(19-17)14-10-6-2-4-8-12(10)16(13)20-18(14)22;2*1-2(3)4/h1-8,13-16H,(H,19,21)(H,20,22);2*1H3,(H,3,4)/t13-,14+,15+,16-;;
InChIKeyHWZDAJKJWISPNZ-OCWZZJSASA-N
XLogP2.09
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione?
The IUPAC name of acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione (CID 139195740) is acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione.
What is the SMILES notation for acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione?
The canonical SMILES for acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione is CC(=O)O.CC(=O)O.O=C1N[C@H]2c3ccccc3[C@@H]1[C@@H]1NC(=O)[C@H]2c2ccccc21.
What is the InChIKey of acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione?
The InChIKey is HWZDAJKJWISPNZ-OCWZZJSASA-N. The full InChI is InChI=1S/C18H14N2O2.2C2H4O2/c21-17-13-9-5-1-3-7-11(9)15(19-17)14-10-6-2-4-8-12(10)16(13)20-18(14)22;2*1-2(3)4/h1-8,13-16H,(H,19,21)(H,20,22);2*1H3,(H,3,4)/t13-,14+,15+,16-;;.
What are the key properties of acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione?
acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione has a molecular weight of 410.43 g/mol, XLogP of 2.09, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,2S,9S,10R)-17,19-diazapentacyclo[8.6.2.22,9.03,8.011,16]icosa-3,5,7,11,13,15-hexaene-18,20-dione is sourced from PubChem (CID 139195740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).