[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate

C24H29N3O5S — CID 19747354

IUPAC[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate
SMILESCCCOS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)CN)CC1
InChIInChI=1S/C24H29N3O5S/c1-2-14-31-33(29,30)32-20-7-8-21-19(15-20)6-5-18-4-3-11-26-24(18)23(21)17-9-12-27(13-10-17)22(28)16-25/h3-4,7-8,11,15H,2,5-6,9-10,12-14,16,25H2,1H3
InChIKeyXXQQNCKGHJBYCX-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.61
Rot. Bonds6

About [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate

[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate (PubChem CID 19747354) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate.

Molecular Properties

Compound Name[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate
PubChem CID19747354
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate
SMILESCCCOS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)CN)CC1
InChIInChI=1S/C24H29N3O5S/c1-2-14-31-33(29,30)32-20-7-8-21-19(15-20)6-5-18-4-3-11-26-24(18)23(21)17-9-12-27(13-10-17)22(28)16-25/h3-4,7-8,11,15H,2,5-6,9-10,12-14,16,25H2,1H3
InChIKeyXXQQNCKGHJBYCX-UHFFFAOYSA-N
XLogP2.61
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate?
The IUPAC name of [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate (CID 19747354) is [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate.
What is the SMILES notation for [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate?
The canonical SMILES for [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate is CCCOS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)CN)CC1.
What is the InChIKey of [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate?
The InChIKey is XXQQNCKGHJBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-2-14-31-33(29,30)32-20-7-8-21-19(15-20)6-5-18-4-3-11-26-24(18)23(21)17-9-12-27(13-10-17)22(28)16-25/h3-4,7-8,11,15H,2,5-6,9-10,12-14,16,25H2,1H3.
What are the key properties of [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate?
[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate has a molecular weight of 471.58 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate is sourced from PubChem (CID 19747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).