1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C30H38F2N6O3 — CID 176985235

About 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176985235) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176985235
• Molecular Formula: C30H38F2N6O3
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCC4(CC3)OCCO4)c3c1CN(C(C)=O)CC3)CCC2
• InChI: InChI=1S/C30H38F2N6O3/c1-19(39)36-11-7-26-25(18-36)29(35-38(26)22-5-8-30(9-6-22)40-12-13-41-30)37-10-3-4-20-14-23(21(16-33)17-34-2)24(28(31)32)15-27(20)37/h14-17,22,28H,3-13,18,33H2,1-2H3/b21-16+,34-17+
• InChIKey: HOKVVPZICUOXSK-RIZUDVHBSA-N
• XLogP: 4.67
• TPSA: 98.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176985235) is 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-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-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCC4(CC3)OCCO4)c3c1CN(C(C)=O)CC3)CCC2.

What is the InChIKey of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is HOKVVPZICUOXSK-RIZUDVHBSA-N. The full InChI is InChI=1S/C30H38F2N6O3/c1-19(39)36-11-7-26-25(18-36)29(35-38(26)22-5-8-30(9-6-22)40-12-13-41-30)37-10-3-4-20-14-23(21(16-33)17-34-2)24(28(31)32)15-27(20)37/h14-17,22,28H,3-13,18,33H2,1-2H3/b21-16+,34-17+.

What are the key properties of 1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 568.67 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176985235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).