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

C23H25ClN2O3 — CID 4161540

IUPACethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3
InChIKeyBCKYTUFUNAGTDV-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.38
Rot. Bonds2

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

ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 4161540) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
PubChem CID4161540
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3
InChIKeyBCKYTUFUNAGTDV-UHFFFAOYSA-N
XLogP4.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[13-chloro-7-(hydroxymethyl)-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-chloro-7-(hydroxymethyl)-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 ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate (CID 4161540) is ethyl 4-[13-chloro-7-(hydroxymethyl)-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 ethyl 4-[13-chloro-7-(hydroxymethyl)-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 ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1.
What is the InChIKey of ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?
The InChIKey is BCKYTUFUNAGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3.
What are the key properties of ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate?
ethyl 4-[13-chloro-7-(hydroxymethyl)-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 412.92 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-chloro-7-(hydroxymethyl)-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 4161540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).