1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

C30H39N5O2 — CID 67013505

About 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 67013505) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 67013505
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1ccccn1)c1ccc(C(=O)N2CCN(N3CCC(NC4CCCCC4)CC3)CC2)cc1
• InChI: InChI=1S/C30H39N5O2/c36-29(14-13-26-6-4-5-17-31-26)24-9-11-25(12-10-24)30(37)33-20-22-35(23-21-33)34-18-15-28(16-19-34)32-27-7-2-1-3-8-27/h4-6,9-14,17,27-28,32H,1-3,7-8,15-16,18-23H2
• InChIKey: JUXJXECWFPTFAQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (CID 67013505) is 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is O=C(C=Cc1ccccn1)c1ccc(C(=O)N2CCN(N3CCC(NC4CCCCC4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is JUXJXECWFPTFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c36-29(14-13-26-6-4-5-17-31-26)24-9-11-25(12-10-24)30(37)33-20-22-35(23-21-33)34-18-15-28(16-19-34)32-27-7-2-1-3-8-27/h4-6,9-14,17,27-28,32H,1-3,7-8,15-16,18-23H2.

What are the key properties of 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?

1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 501.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(cyclohexylamino)piperidin-1-yl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 67013505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).