2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone

C29H33ClN4O2S — CID 89018108

About 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 89018108) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone
• PubChem CID: 89018108
• Molecular Formula: C29H33ClN4O2S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3SCC(=O)N3CCCCC3)cccc12)N(C)C
• InChI: InChI=1S/C29H33ClN4O2S/c1-5-10-25(33(3)4)22-15-20(2)32-29-21(22)11-9-12-26(29)36-18-23-24(30)16-31-17-27(23)37-19-28(35)34-13-7-6-8-14-34/h5,9-12,15-17H,1,6-8,13-14,18-19H2,2-4H3/b25-10-
• InChIKey: QHVPJLQQVYOYNH-MRUKODCESA-N
• XLogP: 6.36
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone (CID 89018108) is 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3SCC(=O)N3CCCCC3)cccc12)N(C)C.

What is the InChIKey of 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone?

The InChIKey is QHVPJLQQVYOYNH-MRUKODCESA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-5-10-25(33(3)4)22-15-20(2)32-29-21(22)11-9-12-26(29)36-18-23-24(30)16-31-17-27(23)37-19-28(35)34-13-7-6-8-14-34/h5,9-12,15-17H,1,6-8,13-14,18-19H2,2-4H3/b25-10-.

What are the key properties of 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone?

2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 537.13 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 89018108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).