N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide

C30H36F2N6O2 — CID 145090843

About N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide

N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide (PubChem CID 145090843) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide
• PubChem CID: 145090843
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide
• SMILES: [H]/N=C(\CCN(CCC(=C)NC1CCOCC1)C(C)=O)N1CCCc2cc(-c3ccnc(C#N)c3)c(C(F)F)cc21
• InChI: InChI=1S/C30H36F2N6O2/c1-20(36-24-8-14-40-15-9-24)6-12-37(21(2)39)13-7-29(34)38-11-3-4-23-17-26(27(30(31)32)18-28(23)38)22-5-10-35-25(16-22)19-33/h5,10,16-18,24,30,34,36H,1,3-4,6-9,11-15H2,2H3/b34-29+
• InChIKey: WQZAYOCLFFODHL-RIHQVDFKSA-N
• XLogP: 5.20
• TPSA: 105.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide?

The IUPAC name of N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide (CID 145090843) is N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide.

What is the SMILES notation for N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide?

The canonical SMILES for N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide is [H]/N=C(\CCN(CCC(=C)NC1CCOCC1)C(C)=O)N1CCCc2cc(-c3ccnc(C#N)c3)c(C(F)F)cc21.

What is the InChIKey of N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide?

The InChIKey is WQZAYOCLFFODHL-RIHQVDFKSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-20(36-24-8-14-40-15-9-24)6-12-37(21(2)39)13-7-29(34)38-11-3-4-23-17-26(27(30(31)32)18-28(23)38)22-5-10-35-25(16-22)19-33/h5,10,16-18,24,30,34,36H,1,3-4,6-9,11-15H2,2H3/b34-29+.

What are the key properties of N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide?

N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide has a molecular weight of 550.65 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide is sourced from PubChem (CID 145090843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).