[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium

C27H39F2N7O+2 — CID 154690362

About [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium

[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690362) has the molecular formula C27H39F2N7O+2 and a molecular weight of 515.65 g/mol. Its IUPAC name is [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium
• PubChem CID: 154690362
• Molecular Formula: C27H39F2N7O+2
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.32
• IUPAC Name: [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
• InChI: InChI=1S/C27H37F2N7O/c1-17(37)35-11-7-24(34-20-5-8-33-9-6-20)23(16-35)27(31)36-10-3-4-18-12-21(19(14-30)15-32-2)22(26(28)29)13-25(18)36/h12-15,20,26,33H,3-11,16H2,1-2H3,(H4,30,31,32,34)/p+2
• InChIKey: QAPUEWXIUWYNNR-UHFFFAOYSA-P
• XLogP: 0.50
• TPSA: 113.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The IUPAC name of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690362) is [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

What is the SMILES notation for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The canonical SMILES for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2.

What is the InChIKey of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The InChIKey is QAPUEWXIUWYNNR-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H37F2N7O/c1-17(37)35-11-7-24(34-20-5-8-33-9-6-20)23(16-35)27(31)36-10-3-4-18-12-21(19(14-30)15-32-2)22(26(28)29)13-25(18)36/h12-15,20,26,33H,3-11,16H2,1-2H3,(H4,30,31,32,34)/p+2.

What are the key properties of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 515.65 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).