N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide

C28H27ClN4O3 — CID 88952684

About N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide (PubChem CID 88952684) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
• PubChem CID: 88952684
• Molecular Formula: C28H27ClN4O3
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)c3ccco3)cccc12)N(C)C
• InChI: InChI=1S/C28H27ClN4O3/c1-5-8-24(33(3)4)21-13-18(2)32-27-20(21)9-6-10-25(27)36-17-22-19(14-30-16-23(22)29)15-31-28(34)26-11-7-12-35-26/h5-14,16H,1,15,17H2,2-4H3,(H,31,34)/b24-8-
• InChIKey: PSIYAMUDTDLGTR-GYRAYZOKSA-N
• XLogP: 5.78
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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 N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide (CID 88952684) is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)c3ccco3)cccc12)N(C)C.

What is the InChIKey of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?

The InChIKey is PSIYAMUDTDLGTR-GYRAYZOKSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-5-8-24(33(3)4)21-13-18(2)32-27-20(21)9-6-10-25(27)36-17-22-19(14-30-16-23(22)29)15-31-28(34)26-11-7-12-35-26/h5-14,16H,1,15,17H2,2-4H3,(H,31,34)/b24-8-.

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

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 88952684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).