ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C23H25ClN2O3 — CID 18382725

IUPACethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-3-29-23(27)26-10-8-15(9-11-26)21-20-7-6-18(24)12-16(20)4-5-17-13-19(28-2)14-25-22(17)21/h6-7,12-14H,3-5,8-11H2,1-2H3
InChIKeyXIUQXOBEGLVYPC-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.90
Rot. Bonds2

About ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 18382725) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID18382725
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-3-29-23(27)26-10-8-15(9-11-26)21-20-7-6-18(24)12-16(20)4-5-17-13-19(28-2)14-25-22(17)21/h6-7,12-14H,3-5,8-11H2,1-2H3
InChIKeyXIUQXOBEGLVYPC-UHFFFAOYSA-N
XLogP4.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

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-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
2-(3-chlorophenyl)-3-(111C)methoxy-6-(pyridin-4-ylmethyl)pyridine
CID 168269904
3-Hydroxy Loratadine
CID 29918864
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
US11129827, Example 73
CID 135320735
US11129827, Example 43
CID 135320745
US11129827, Example 42
CID 135320749
US11129827, Example 72
CID 135320809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 18382725) is ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1.
What is the InChIKey of ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is XIUQXOBEGLVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-29-23(27)26-10-8-15(9-11-26)21-20-7-6-18(24)12-16(20)4-5-17-13-19(28-2)14-25-22(17)21/h6-7,12-14H,3-5,8-11H2,1-2H3.
What are the key properties of ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 18382725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).