7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C26H30Cl2N2O — CID 129103397

IUPAC7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C26H30Cl2N2O/c27-23-7-1-6-22(25(23)28)19-10-14-29(15-11-19)12-2-4-18-16-20-5-3-13-30-24(31)9-8-21(17-18)26(20)30/h1,6-7,16-17,19H,2-5,8-15H2
InChIKeyVBGLBDIGUDECBW-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.03
Rot. Bonds5

About 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103397) has the molecular formula C26H30Cl2N2O and a molecular weight of 457.45 g/mol. Its IUPAC name is 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103397
Molecular FormulaC26H30Cl2N2O
Molecular Weight457.45 g/mol
Exact Mass456.17
IUPAC Name7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C26H30Cl2N2O/c27-23-7-1-6-22(25(23)28)19-10-14-29(15-11-19)12-2-4-18-16-20-5-3-13-30-24(31)9-8-21(17-18)26(20)30/h1,6-7,16-17,19H,2-5,8-15H2
InChIKeyVBGLBDIGUDECBW-UHFFFAOYSA-N
XLogP6.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103397) is 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(CCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3.
What is the InChIKey of 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is VBGLBDIGUDECBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O/c27-23-7-1-6-22(25(23)28)19-10-14-29(15-11-19)12-2-4-18-16-20-5-3-13-30-24(31)9-8-21(17-18)26(20)30/h1,6-7,16-17,19H,2-5,8-15H2.
What are the key properties of 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 457.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).