5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H26ClN5O2 — CID 87052476

IUPAC5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CCN1CCCCC1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C23H26ClN5O2/c24-18-7-3-2-6-16(18)19-14-21-25-20-15-28(13-8-17(20)23(31)29(21)26-19)22(30)9-12-27-10-4-1-5-11-27/h2-3,6-7,14,26H,1,4-5,8-13,15H2
InChIKeyFPQLWKFJBGILQA-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.10
Rot. Bonds4

About 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052476) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052476
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CCN1CCCCC1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C23H26ClN5O2/c24-18-7-3-2-6-16(18)19-14-21-25-20-15-28(13-8-17(20)23(31)29(21)26-19)22(30)9-12-27-10-4-1-5-11-27/h2-3,6-7,14,26H,1,4-5,8-13,15H2
InChIKeyFPQLWKFJBGILQA-UHFFFAOYSA-N
XLogP3.10
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052476) is 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(CCN1CCCCC1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is FPQLWKFJBGILQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c24-18-7-3-2-6-16(18)19-14-21-25-20-15-28(13-8-17(20)23(31)29(21)26-19)22(30)9-12-27-10-4-1-5-11-27/h2-3,6-7,14,26H,1,4-5,8-13,15H2.
What are the key properties of 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 439.95 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).