12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

C26H22ClN5O3 — CID 163363119

IUPAC12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n(C4CCNCC4)[nH]c3c12
InChIInChI=1S/C26H22ClN5O3/c27-21-12-17(35-16-4-2-1-3-5-16)6-7-18(21)24(33)19-13-29-25-22(19)23-20(14-30-25)26(34)32(31-23)15-8-10-28-11-9-15/h1-7,12-15,28,31H,8-11H2,(H,29,30)
InChIKeyQKDPPMUNMADFQK-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.81
Rot. Bonds5

About 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (PubChem CID 163363119) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.

Molecular Properties

Compound Name12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
PubChem CID163363119
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n(C4CCNCC4)[nH]c3c12
InChIInChI=1S/C26H22ClN5O3/c27-21-12-17(35-16-4-2-1-3-5-16)6-7-18(21)24(33)19-13-29-25-22(19)23-20(14-30-25)26(34)32(31-23)15-8-10-28-11-9-15/h1-7,12-15,28,31H,8-11H2,(H,29,30)
InChIKeyQKDPPMUNMADFQK-UHFFFAOYSA-N
XLogP4.81
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The IUPAC name of 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (CID 163363119) is 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.
What is the SMILES notation for 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The canonical SMILES for 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncc3c(=O)n(C4CCNCC4)[nH]c3c12.
What is the InChIKey of 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The InChIKey is QKDPPMUNMADFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c27-21-12-17(35-16-4-2-1-3-5-16)6-7-18(21)24(33)19-13-29-25-22(19)23-20(14-30-25)26(34)32(31-23)15-8-10-28-11-9-15/h1-7,12-15,28,31H,8-11H2,(H,29,30).
What are the key properties of 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one has a molecular weight of 487.95 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is sourced from PubChem (CID 163363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).