pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

C25H21Cl2N3O2 — CID 15485287

IUPACpyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3c(Cl)ccnc32)CC1
InChIInChI=1S/C25H21Cl2N3O2/c26-18-4-6-20-17(14-18)3-5-21-22(27)7-11-29-24(21)23(20)16-8-12-30(13-9-16)25(31)32-19-2-1-10-28-15-19/h1-7,10-11,14-16,23H,8-9,12-13H2
InChIKeyHLOGYBNGBDTOSM-UHFFFAOYSA-N
MW466.37 g/mol
LogP6.31
Rot. Bonds2

About pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (PubChem CID 15485287) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
PubChem CID15485287
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Namepyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3c(Cl)ccnc32)CC1
InChIInChI=1S/C25H21Cl2N3O2/c26-18-4-6-20-17(14-18)3-5-21-22(27)7-11-29-24(21)23(20)16-8-12-30(13-9-16)25(31)32-19-2-1-10-28-15-19/h1-7,10-11,14-16,23H,8-9,12-13H2
InChIKeyHLOGYBNGBDTOSM-UHFFFAOYSA-N
XLogP6.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate 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 pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (CID 15485287) is pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is O=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3c(Cl)ccnc32)CC1.
What is the InChIKey of pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The InChIKey is HLOGYBNGBDTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c26-18-4-6-20-17(14-18)3-5-21-22(27)7-11-29-24(21)23(20)16-8-12-30(13-9-16)25(31)32-19-2-1-10-28-15-19/h1-7,10-11,14-16,23H,8-9,12-13H2.
What are the key properties of pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate has a molecular weight of 466.37 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 15485287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).