2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C42H53N5O2 — CID 157201844

About 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 157201844) has the molecular formula C42H53N5O2 and a molecular weight of 659.92 g/mol. Its IUPAC name is 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 157201844
• Molecular Formula: C42H53N5O2
• Molecular Weight: 659.92 g/mol
• Exact Mass: 659.42
• IUPAC Name: 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• SMILES: CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1
• InChI: InChI=1S/C42H53N5O2/c1-27(2)47-38-21-34(20-36(37(38)26-44-47)39(48)7-6-35-29(4)15-28(3)16-40(35)49)33-5-8-41(43-25-33)46-13-11-45(12-14-46)10-9-42-22-30-17-31(23-42)19-32(18-30)24-42/h5,8,15,20-21,25-27,30-32H,6-7,9-14,16-19,22-24H2,1-4H3
• InChIKey: AQWRXKBSWSDFOE-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 157201844) is 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.

What is the InChIKey of 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The InChIKey is AQWRXKBSWSDFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O2/c1-27(2)47-38-21-34(20-36(37(38)26-44-47)39(48)7-6-35-29(4)15-28(3)16-40(35)49)33-5-8-41(43-25-33)46-13-11-45(12-14-46)10-9-42-22-30-17-31(23-42)19-32(18-30)24-42/h5,8,15,20-21,25-27,30-32H,6-7,9-14,16-19,22-24H2,1-4H3.

What are the key properties of 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 659.92 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[6-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157201844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).