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

C25H28ClN3O2 — CID 170271657

IUPACpyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(OCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H28ClN3O2/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-29(15-10-18)25(30)31-17-28-12-1-2-13-28/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2
InChIKeyGQTXOVLPJLNPHN-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.92
Rot. Bonds2

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

pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 170271657) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is pyrrolidin-1-ylmethyl 4-(13-chloro-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 Namepyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID170271657
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Namepyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(OCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H28ClN3O2/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-29(15-10-18)25(30)31-17-28-12-1-2-13-28/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2
InChIKeyGQTXOVLPJLNPHN-UHFFFAOYSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ylmethyl 4-(13-chloro-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 pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 170271657) is pyrrolidin-1-ylmethyl 4-(13-chloro-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 pyrrolidin-1-ylmethyl 4-(13-chloro-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 pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is O=C(OCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of pyrrolidin-1-ylmethyl 4-(13-chloro-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 GQTXOVLPJLNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-29(15-10-18)25(30)31-17-28-12-1-2-13-28/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2.
What are the key properties of pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
pyrrolidin-1-ylmethyl 4-(13-chloro-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 437.97 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ylmethyl 4-(13-chloro-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 170271657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).