1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone

C27H39F2N7O — CID 154690036

About 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone

1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 154690036) has the molecular formula C27H39F2N7O and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
• PubChem CID: 154690036
• Molecular Formula: C27H39F2N7O
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.32
• IUPAC Name: 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
• SMILES: [H]/N=C(\C1CN(C(C)=O)CCC1NC1CCNCC1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
• InChI: InChI=1S/C27H39F2N7O/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/h12-15,20,23-24,26,31,33-34H,3-11,16,30H2,1-2H3/b19-14+,31-27+,32-15+
• InChIKey: MQSOQUHLZNFAGV-PJRZFOBXSA-N
• XLogP: 2.93
• TPSA: 109.84 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	515.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
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 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone (CID 154690036) is 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone is [H]/N=C(\C1CN(C(C)=O)CCC1NC1CCNCC1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21.

What is the InChIKey of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone?

The InChIKey is MQSOQUHLZNFAGV-PJRZFOBXSA-N. The full InChI is InChI=1S/C27H39F2N7O/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/h12-15,20,23-24,26,31,33-34H,3-11,16,30H2,1-2H3/b19-14+,31-27+,32-15+.

What are the key properties of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone?

1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 515.65 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 154690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).