actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one

C23H29AcN2OS- — CID 22980132

About actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one

actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one (PubChem CID 22980132) has the molecular formula C23H29AcN2OS- and a molecular weight of 608.57 g/mol. Its IUPAC name is actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
• PubChem CID: 22980132
• Molecular Formula: C23H29AcN2OS-
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.23
• IUPAC Name: actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
• SMILES: O=C(CCC1CC[N-]CC1)c1ccc2c(c1)CCN(Cc1cccs1)CC2.[Ac]
• InChI: InChI=1S/C23H29N2OS.Ac/c26-23(6-3-18-7-11-24-12-8-18)21-5-4-19-9-13-25(14-10-20(19)16-21)17-22-2-1-15-27-22;/h1-2,4-5,15-16,18H,3,6-14,17H2;/q-1
• InChIKey: QYSRPTYQWXVBGI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 34.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The IUPAC name of actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one (CID 22980132) is actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one.

What is the SMILES notation for actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The canonical SMILES for actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one is O=C(CCC1CC[N-]CC1)c1ccc2c(c1)CCN(Cc1cccs1)CC2.[Ac].

What is the InChIKey of actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The InChIKey is QYSRPTYQWXVBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2OS.Ac/c26-23(6-3-18-7-11-24-12-8-18)21-5-4-19-9-13-25(14-10-20(19)16-21)17-22-2-1-15-27-22;/h1-2,4-5,15-16,18H,3,6-14,17H2;/q-1;.

What are the key properties of actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one has a molecular weight of 608.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;3-piperidin-1-id-4-yl-1-[3-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one is sourced from PubChem (CID 22980132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).