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

C25H21Cl2N3O2 — CID 15485289

IUPACpyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c(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/h1-2,4,6-7,10-11,14-15H,3,5,8-9,12-13H2
InChIKeyFFASEBWRLBFNGM-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.98
Rot. Bonds1

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

pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 15485289) 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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID15485289
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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c(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/h1-2,4,6-7,10-11,14-15H,3,5,8-9,12-13H2
InChIKeyFFASEBWRLBFNGM-UHFFFAOYSA-N
XLogP5.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.98
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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

13-Chloro-2-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10094317
Pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10550827
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10598920
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
1-[4-(13-Chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 10694662
(1-Oxidopyridin-1-ium-3-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10720963
1-[4-(13-Chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 10837636
Phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669061
2-(3-chlorophenyl)-3-(111C)methoxy-6-(pyridin-4-ylmethyl)pyridine
CID 168269904
pyridin-3-yl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10574866
3-Methoxy Loratadine
CID 18382725

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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 15485289) is pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is O=C(Oc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c(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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is FFASEBWRLBFNGM-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/h1-2,4,6-7,10-11,14-15H,3,5,8-9,12-13H2.
What are the key properties of pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
pyridin-3-yl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 466.37 g/mol, XLogP of 5.98, 1 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),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 15485289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).