pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate

C27H26ClN3O2 — CID 15485284

IUPACpyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate
SMILESCCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C27H26ClN3O2/c1-2-18-15-23-21(16-24(18)28)8-7-20-5-3-12-30-26(20)25(23)19-9-13-31(14-10-19)27(32)33-22-6-4-11-29-17-22/h3-8,11-12,15-17,19,25H,2,9-10,13-14H2,1H3
InChIKeyGHPLSEVISDIODR-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.22
Rot. Bonds3

About pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate

pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate (PubChem CID 15485284) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate
PubChem CID15485284
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Namepyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate
SMILESCCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C27H26ClN3O2/c1-2-18-15-23-21(16-24(18)28)8-7-20-5-3-12-30-26(20)25(23)19-9-13-31(14-10-19)27(32)33-22-6-4-11-29-17-22/h3-8,11-12,15-17,19,25H,2,9-10,13-14H2,1H3
InChIKeyGHPLSEVISDIODR-UHFFFAOYSA-N
XLogP6.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate (CID 15485284) is pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate is CCc1cc2c(cc1Cl)C=Cc1cccnc1C2C1CCN(C(=O)Oc2cccnc2)CC1.
What is the InChIKey of pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate?
The InChIKey is GHPLSEVISDIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-2-18-15-23-21(16-24(18)28)8-7-20-5-3-12-30-26(20)25(23)19-9-13-31(14-10-19)27(32)33-22-6-4-11-29-17-22/h3-8,11-12,15-17,19,25H,2,9-10,13-14H2,1H3.
What are the key properties of pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate?
pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(13-chloro-14-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 15485284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).