5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C35H36N4O3 — CID 158774931

About 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 158774931) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 158774931
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(Oc3cc(-c4cccc(O)c4)nc4c3C=CC4)ccc2C)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C35H36N4O3/c1-23-10-13-29(42-34-21-33(25-6-4-7-28(40)19-25)37-32-9-5-8-30(32)34)20-31(23)35(41)36-27-12-11-26(24(2)18-27)22-39-16-14-38(3)15-17-39/h4-8,10-13,18-21,40H,9,14-17,22H2,1-3H3,(H,36,41)
• InChIKey: UKKMRCWTXCUMJL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 158774931) is 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cc(NC(=O)c2cc(Oc3cc(-c4cccc(O)c4)nc4c3C=CC4)ccc2C)ccc1CN1CCN(C)CC1.

What is the InChIKey of 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is UKKMRCWTXCUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-23-10-13-29(42-34-21-33(25-6-4-7-28(40)19-25)37-32-9-5-8-30(32)34)20-31(23)35(41)36-27-12-11-26(24(2)18-27)22-39-16-14-38(3)15-17-39/h4-8,10-13,18-21,40H,9,14-17,22H2,1-3H3,(H,36,41).

What are the key properties of 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-hydroxyphenyl)-7H-cyclopenta[b]pyridin-4-yl]oxy]-2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 158774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).