3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

C40H50N4O4 — CID 10372075

About 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 10372075) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• PubChem CID: 10372075
• Molecular Formula: C40H50N4O4
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.38
• IUPAC Name: 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• SMILES: Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2CCN(C3CCCCC3)CC2)C2CCOCC2)cc1
• InChI: InChI=1S/C40H50N4O4/c1-27-33(16-17-36(45)46)28(2)41-39-37(27)34-10-6-7-11-35(34)44(39)26-29-12-14-30(15-13-29)38(31-18-24-48-25-19-31)40(47)43-22-20-42(21-23-43)32-8-4-3-5-9-32/h6-7,10-15,31-32,38H,3-5,8-9,16-26H2,1-2H3,(H,45,46)
• InChIKey: XEBKCJGOYSPPDH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The IUPAC name of 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 10372075) is 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2CCN(C3CCCCC3)CC2)C2CCOCC2)cc1.

What is the InChIKey of 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The InChIKey is XEBKCJGOYSPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O4/c1-27-33(16-17-36(45)46)28(2)41-39-37(27)34-10-6-7-11-35(34)44(39)26-29-12-14-30(15-13-29)38(31-18-24-48-25-19-31)40(47)43-22-20-42(21-23-43)32-8-4-3-5-9-32/h6-7,10-15,31-32,38H,3-5,8-9,16-26H2,1-2H3,(H,45,46).

What are the key properties of 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 650.86 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 10372075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).