2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C43H49N5O7 — CID 10190630

About 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 10190630) has the molecular formula C43H49N5O7 and a molecular weight of 747.89 g/mol. Its IUPAC name is 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• PubChem CID: 10190630
• Molecular Formula: C43H49N5O7
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.36
• IUPAC Name: 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• SMILES: COc1cc(CNC(=O)CN(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C[C@@H](O)COc2cccc3ncccc23)cc(OC)c1OC
• InChI: InChI=1S/C43H49N5O7/c1-52-38-24-31(25-39(53-2)43(38)54-3)26-45-40(50)28-46(27-34(49)30-55-37-18-10-17-36-35(37)16-11-19-44-36)29-41(51)47-20-22-48(23-21-47)42(32-12-6-4-7-13-32)33-14-8-5-9-15-33/h4-19,24-25,34,42,49H,20-23,26-30H2,1-3H3,(H,45,50)/t34-/m1/s1
• InChIKey: SDTMVBISUMFOSK-UUWRZZSWSA-N
• XLogP: 4.55
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 10190630) is 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C[C@@H](O)COc2cccc3ncccc23)cc(OC)c1OC.

What is the InChIKey of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The InChIKey is SDTMVBISUMFOSK-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H49N5O7/c1-52-38-24-31(25-39(53-2)43(38)54-3)26-45-40(50)28-46(27-34(49)30-55-37-18-10-17-36-35(37)16-11-19-44-36)29-41(51)47-20-22-48(23-21-47)42(32-12-6-4-7-13-32)33-14-8-5-9-15-33/h4-19,24-25,34,42,49H,20-23,26-30H2,1-3H3,(H,45,50)/t34-/m1/s1.

What are the key properties of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 747.89 g/mol, XLogP of 4.55, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 10190630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).