methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate

C32H31Cl2N3O3 — CID 59293449

IUPACmethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C32H31Cl2N3O3/c1-40-32(39)29(37-31(38)23-8-5-20(6-9-23)17-21-13-15-35-16-14-21)19-22-7-11-27-24(18-22)10-12-28(36-27)30-25(33)3-2-4-26(30)34/h2-12,18,21,29,35H,13-17,19H2,1H3,(H,37,38)/t29-/m0/s1
InChIKeyVDZNOQILMBOEKB-LJAQVGFWSA-N
MW576.52 g/mol
LogP6.26
Rot. Bonds8

About methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate

methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate (PubChem CID 59293449) has the molecular formula C32H31Cl2N3O3 and a molecular weight of 576.52 g/mol. Its IUPAC name is methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate
PubChem CID59293449
Molecular FormulaC32H31Cl2N3O3
Molecular Weight576.52 g/mol
Exact Mass575.17
IUPAC Namemethyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C32H31Cl2N3O3/c1-40-32(39)29(37-31(38)23-8-5-20(6-9-23)17-21-13-15-35-16-14-21)19-22-7-11-27-24(18-22)10-12-28(36-27)30-25(33)3-2-4-26(30)34/h2-12,18,21,29,35H,13-17,19H2,1H3,(H,37,38)/t29-/m0/s1
InChIKeyVDZNOQILMBOEKB-LJAQVGFWSA-N
XLogP6.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate (CID 59293449) is methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1ccc(CC2CCNCC2)cc1.
What is the InChIKey of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate?
The InChIKey is VDZNOQILMBOEKB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31Cl2N3O3/c1-40-32(39)29(37-31(38)23-8-5-20(6-9-23)17-21-13-15-35-16-14-21)19-22-7-11-27-24(18-22)10-12-28(36-27)30-25(33)3-2-4-26(30)34/h2-12,18,21,29,35H,13-17,19H2,1H3,(H,37,38)/t29-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate?
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate has a molecular weight of 576.52 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 59293449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).