methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate

C27H26ClN3O2 — CID 10321992

IUPACmethyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C27H26ClN3O2/c1-33-27(32)22-13-18(15-29-16-22)17-31-11-8-19(9-12-31)25-24-7-6-23(28)14-21(24)5-4-20-3-2-10-30-26(20)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChIKeyZRHLFYRIEPVVBV-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.11
Rot. Bonds3

About methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate

methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 10321992) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID10321992
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Namemethyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C27H26ClN3O2/c1-33-27(32)22-13-18(15-29-16-22)17-31-11-8-19(9-12-31)25-24-7-6-23(28)14-21(24)5-4-20-3-2-10-30-26(20)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChIKeyZRHLFYRIEPVVBV-UHFFFAOYSA-N
XLogP5.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate (CID 10321992) is methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
What is the InChIKey of methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is ZRHLFYRIEPVVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-33-27(32)22-13-18(15-29-16-22)17-31-11-8-19(9-12-31)25-24-7-6-23(28)14-21(24)5-4-20-3-2-10-30-26(20)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3.
What are the key properties of methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate?
methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 10321992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).