1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine

C28H32ClN5O2 — CID 10185671

About 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine

1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine (PubChem CID 10185671) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine.

Molecular Properties

• Compound Name: 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine
• PubChem CID: 10185671
• Molecular Formula: C28H32ClN5O2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine
• SMILES: C#CC/N=C(/Nc1c(C)cccc1Cl)Nc1ccnc2cc(OCC3CCN(C)CC3)c(OC)cc12
• InChI: InChI=1S/C28H32ClN5O2/c1-5-12-31-28(33-27-19(2)7-6-8-22(27)29)32-23-9-13-30-24-17-26(25(35-4)16-21(23)24)36-18-20-10-14-34(3)15-11-20/h1,6-9,13,16-17,20H,10-12,14-15,18H2,2-4H3,(H2,30,31,32,33)
• InChIKey: JMKAYWWPKUBSPV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?

The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine (CID 10185671) is 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine.

What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?

The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine is C#CC/N=C(/Nc1c(C)cccc1Cl)Nc1ccnc2cc(OCC3CCN(C)CC3)c(OC)cc12.

What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?

The InChIKey is JMKAYWWPKUBSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-5-12-31-28(33-27-19(2)7-6-8-22(27)29)32-23-9-13-30-24-17-26(25(35-4)16-21(23)24)36-18-20-10-14-34(3)15-11-20/h1,6-9,13,16-17,20H,10-12,14-15,18H2,2-4H3,(H2,30,31,32,33).

What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine?

1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine has a molecular weight of 506.05 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine is sourced from PubChem (CID 10185671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).