benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide

C29H25Cl2N3O — CID 87610883

About benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide

benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 87610883) has the molecular formula C29H25Cl2N3O and a molecular weight of 502.45 g/mol. Its IUPAC name is benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
• PubChem CID: 87610883
• Molecular Formula: C29H25Cl2N3O
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.14
• IUPAC Name: benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
• SMILES: C#Cc1cc2ccccc2c(N2CCC(NC(=O)c3cccc(Cl)c3Cl)CC2)n1.c1ccccc1
• InChI: InChI=1S/C23H19Cl2N3O.C6H6/c1-2-16-14-15-6-3-4-7-18(15)22(26-16)28-12-10-17(11-13-28)27-23(29)19-8-5-9-20(24)21(19)25;1-2-4-6-5-3-1/h1,3-9,14,17H,10-13H2,(H,27,29);1-6H
• InChIKey: SEQNLGQSNDCDSX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide?

The IUPAC name of benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 87610883) is benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide?

The canonical SMILES for benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide is C#Cc1cc2ccccc2c(N2CCC(NC(=O)c3cccc(Cl)c3Cl)CC2)n1.c1ccccc1.

What is the InChIKey of benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide?

The InChIKey is SEQNLGQSNDCDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O.C6H6/c1-2-16-14-15-6-3-4-7-18(15)22(26-16)28-12-10-17(11-13-28)27-23(29)19-8-5-9-20(24)21(19)25;1-2-4-6-5-3-1/h1,3-9,14,17H,10-13H2,(H,27,29);1-6H.

What are the key properties of benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide?

benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 502.45 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 87610883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).