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

C24H23ClN4O2 — CID 10717718

IUPACpyridin-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
SMILESO=C(Oc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)28-11-13-29(14-12-28)24(30)31-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2/t23-/m0/s1
InChIKeyPAFGFQNQBKRIDU-QHCPKHFHSA-N
MW434.93 g/mol
LogP4.13
Rot. Bonds2

About 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

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 (PubChem CID 10717718) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID10717718
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Namepyridin-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
SMILESO=C(Oc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)28-11-13-29(14-12-28)24(30)31-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2/t23-/m0/s1
InChIKeyPAFGFQNQBKRIDU-QHCPKHFHSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Oc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 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?
The InChIKey is PAFGFQNQBKRIDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)28-11-13-29(14-12-28)24(30)31-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.93 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).