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;hydrochloride

C27H27Cl2N3O2 — CID 45261022

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;hydrochloride

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;hydrochloride (PubChem CID 45261022) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 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;hydrochloride.

Molecular Properties

• Compound Name: 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;hydrochloride
• PubChem CID: 45261022
• Molecular Formula: C27H27Cl2N3O2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.15
• IUPAC Name: 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;hydrochloride
• SMILES: COC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.Cl
• InChI: InChI=1S/C27H26ClN3O2.ClH/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;1H
• InChIKey: RBVQFNNLEJEOIC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;hydrochloride?

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;hydrochloride (CID 45261022) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is COC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.Cl.

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;hydrochloride?

The InChIKey is RBVQFNNLEJEOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2.ClH/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;1H.

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;hydrochloride?

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;hydrochloride has a molecular weight of 496.44 g/mol, XLogP of 5.53, 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;hydrochloride is sourced from PubChem (CID 45261022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).