1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

C29H29N3O — CID 18715290

About 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 18715290) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
• PubChem CID: 18715290
• Molecular Formula: C29H29N3O
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.23
• IUPAC Name: 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
• SMILES: C=Cc1cnc2c(c1)CCc1cc(C)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
• InChI: InChI=1S/C29H29N3O/c1-3-21-17-25-6-5-24-16-20(2)4-7-26(24)28(29(25)31-19-21)23-10-14-32(15-11-23)27(33)18-22-8-12-30-13-9-22/h3-4,7-9,12-13,16-17,19H,1,5-6,10-11,14-15,18H2,2H3
• InChIKey: TUYGCDPZCYNVHO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The IUPAC name of 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 18715290) is 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

What is the SMILES notation for 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The canonical SMILES for 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is C=Cc1cnc2c(c1)CCc1cc(C)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.

What is the InChIKey of 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The InChIKey is TUYGCDPZCYNVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-3-21-17-25-6-5-24-16-20(2)4-7-26(24)28(29(25)31-19-21)23-10-14-32(15-11-23)27(33)18-22-8-12-30-13-9-22/h3-4,7-9,12-13,16-17,19H,1,5-6,10-11,14-15,18H2,2H3.

What are the key properties of 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 435.57 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-ethenyl-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 18715290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).