pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

C25H22ClN3O2 — CID 15485285

IUPACpyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O2/c26-20-7-8-22-19(15-20)6-5-18-3-1-12-28-24(18)23(22)17-9-13-29(14-10-17)25(30)31-21-4-2-11-27-16-21/h1-8,11-12,15-17,23H,9-10,13-14H2
InChIKeyRRVAFJVQJNDYPI-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.66
Rot. Bonds2

About pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate

pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (PubChem CID 15485285) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
PubChem CID15485285
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Namepyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O2/c26-20-7-8-22-19(15-20)6-5-18-3-1-12-28-24(18)23(22)17-9-13-29(14-10-17)25(30)31-21-4-2-11-27-16-21/h1-8,11-12,15-17,23H,9-10,13-14H2
InChIKeyRRVAFJVQJNDYPI-UHFFFAOYSA-N
XLogP5.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate (CID 15485285) is pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is O=C(Oc1cccnc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1.
What is the InChIKey of pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
The InChIKey is RRVAFJVQJNDYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-20-7-8-22-19(15-20)6-5-18-3-1-12-28-24(18)23(22)17-9-13-29(14-10-17)25(30)31-21-4-2-11-27-16-21/h1-8,11-12,15-17,23H,9-10,13-14H2.
What are the key properties of pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate?
pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 5.66, 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-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 15485285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).