1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol

C27H38F2N7O+ — CID 163431825

About 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol

1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol (PubChem CID 163431825) has the molecular formula C27H38F2N7O+ and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol
• PubChem CID: 163431825
• Molecular Formula: C27H38F2N7O+
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.31
• IUPAC Name: 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol
• SMILES: CC(O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C27H37F2N7O/c1-17(37)35-11-7-24(33-20-5-8-31-9-6-20)23(16-35)27(30)36-10-3-4-18-12-21(19-14-32-34(2)15-19)22(26(28)29)13-25(18)36/h12-15,17,20,26,31,37H,3-11,16H2,1-2H3,(H2,30,33)/p+1
• InChIKey: QJYBJQYHGAQORX-UHFFFAOYSA-O
• XLogP: 2.61
• TPSA: 94.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol?

The IUPAC name of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol (CID 163431825) is 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol.

What is the SMILES notation for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol?

The canonical SMILES for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol is CC(O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol?

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

What are the key properties of 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol?

1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol has a molecular weight of 514.65 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol is sourced from PubChem (CID 163431825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).