[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H31ClN4O2 — CID 162668519

About [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 162668519) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 162668519
• Molecular Formula: C28H31ClN4O2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.21
• IUPAC Name: [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)c1ccc(-c3ccc(Cl)cc3C)cn1)C2
• InChI: InChI=1S/C28H31ClN4O2/c1-19-16-21(29)5-6-22(19)20-4-7-25(30-17-20)28(34)33-11-10-23-24(18-33)26(8-9-27(23)35-3)32-14-12-31(2)13-15-32/h4-9,16-17H,10-15,18H2,1-3H3
• InChIKey: LJPLEUOZHUNVEI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 162668519) is [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)c1ccc(-c3ccc(Cl)cc3C)cn1)C2.

What is the InChIKey of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is LJPLEUOZHUNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-19-16-21(29)5-6-22(19)20-4-7-25(30-17-20)28(34)33-11-10-23-24(18-33)26(8-9-27(23)35-3)32-14-12-31(2)13-15-32/h4-9,16-17H,10-15,18H2,1-3H3.

What are the key properties of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 491.04 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 162668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).