benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate

C44H52N4O4 — CID 86601285

About benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate

benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate (PubChem CID 86601285) has the molecular formula C44H52N4O4 and a molecular weight of 700.92 g/mol. Its IUPAC name is benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate
• PubChem CID: 86601285
• Molecular Formula: C44H52N4O4
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.40
• IUPAC Name: benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate
• SMILES: CCCN1CCN(C(=O)[C@H](c2ccc(Cn3c4ccccc4c4c(C)c(CCC(=O)OCc5ccccc5)c(C)nc43)cc2)C2CCOCC2)CC1
• InChI: InChI=1S/C44H52N4O4/c1-4-22-46-23-25-47(26-24-46)44(50)42(36-20-27-51-28-21-36)35-16-14-33(15-17-35)29-48-39-13-9-8-12-38(39)41-31(2)37(32(3)45-43(41)48)18-19-40(49)52-30-34-10-6-5-7-11-34/h5-17,36,42H,4,18-30H2,1-3H3/t42-/m1/s1
• InChIKey: ZXFHTVOSWWJORK-HUESYALOSA-N
• XLogP: 7.60
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate?

The IUPAC name of benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate (CID 86601285) is benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate.

What is the SMILES notation for benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate?

The canonical SMILES for benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate is CCCN1CCN(C(=O)[C@H](c2ccc(Cn3c4ccccc4c4c(C)c(CCC(=O)OCc5ccccc5)c(C)nc43)cc2)C2CCOCC2)CC1.

What is the InChIKey of benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate?

The InChIKey is ZXFHTVOSWWJORK-HUESYALOSA-N. The full InChI is InChI=1S/C44H52N4O4/c1-4-22-46-23-25-47(26-24-46)44(50)42(36-20-27-51-28-21-36)35-16-14-33(15-17-35)29-48-39-13-9-8-12-38(39)41-31(2)37(32(3)45-43(41)48)18-19-40(49)52-30-34-10-6-5-7-11-34/h5-17,36,42H,4,18-30H2,1-3H3/t42-/m1/s1.

What are the key properties of benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate?

benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate has a molecular weight of 700.92 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate is sourced from PubChem (CID 86601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).