methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate

C29H40N6S — CID 143187053

About methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate

methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate (PubChem CID 143187053) has the molecular formula C29H40N6S and a molecular weight of 504.75 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate
• PubChem CID: 143187053
• Molecular Formula: C29H40N6S
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.30
• IUPAC Name: methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate
• SMILES: C=C/N=C(/CN1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc(C=C)c2C=C)C1)SC
• InChI: InChI=1S/C29H40N6S/c1-6-24-25(7-2)35(19-22-12-11-17-34(18-22)21-28(36-5)30-8-3)27(32-24)20-33(4)26-15-9-13-23-14-10-16-31-29(23)26/h6-8,10,14,16,22,26H,1-3,9,11-13,15,17-21H2,4-5H3/b30-28-/t22-,26-/m0/s1
• InChIKey: XKGSIZUMYLXDKW-IECRBBEMSA-N
• XLogP: 5.69
• TPSA: 49.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate?

The IUPAC name of methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate (CID 143187053) is methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate.

What is the SMILES notation for methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate?

The canonical SMILES for methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate is C=C/N=C(/CN1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc(C=C)c2C=C)C1)SC.

What is the InChIKey of methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate?

The InChIKey is XKGSIZUMYLXDKW-IECRBBEMSA-N. The full InChI is InChI=1S/C29H40N6S/c1-6-24-25(7-2)35(19-22-12-11-17-34(18-22)21-28(36-5)30-8-3)27(32-24)20-33(4)26-15-9-13-23-14-10-16-31-29(23)26/h6-8,10,14,16,22,26H,1-3,9,11-13,15,17-21H2,4-5H3/b30-28-/t22-,26-/m0/s1.

What are the key properties of methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate?

methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate has a molecular weight of 504.75 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate is sourced from PubChem (CID 143187053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).