13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole

C28H37ClN4 — CID 142251798

About 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole

13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole (PubChem CID 142251798) has the molecular formula C28H37ClN4 and a molecular weight of 465.09 g/mol. Its IUPAC name is 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole.

Molecular Properties

• Compound Name: 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole
• PubChem CID: 142251798
• Molecular Formula: C28H37ClN4
• Molecular Weight: 465.09 g/mol
• Exact Mass: 464.27
• IUPAC Name: 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole
• SMILES: CC.CC1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21.CCn1ccnc1C
• InChI: InChI=1S/C20H21ClN2.C6H10N2.C2H6/c1-13-11-15-3-2-8-23-20(15)19(14-6-9-22-10-7-14)17-5-4-16(21)12-18(13)17;1-3-8-5-4-7-6(8)2;1-2/h2-5,8,11-12,14,19,22H,6-7,9-10H2,1H3;4-5H,3H2,1-2H3;1-2H3
• InChIKey: HNOHFKWRVDROOU-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.09
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole?

The IUPAC name of 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole (CID 142251798) is 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole.

What is the SMILES notation for 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole?

The canonical SMILES for 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole is CC.CC1=Cc2cccnc2C(C2CCNCC2)c2ccc(Cl)cc21.CCn1ccnc1C.

What is the InChIKey of 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole?

The InChIKey is HNOHFKWRVDROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2.C6H10N2.C2H6/c1-13-11-15-3-2-8-23-20(15)19(14-6-9-22-10-7-14)17-5-4-16(21)12-18(13)17;1-3-8-5-4-7-6(8)2;1-2/h2-5,8,11-12,14,19,22H,6-7,9-10H2,1H3;4-5H,3H2,1-2H3;1-2H3.

What are the key properties of 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole?

13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole has a molecular weight of 465.09 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane;1-ethyl-2-methylimidazole is sourced from PubChem (CID 142251798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).