tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C33H43F2N7O3 — CID 177132267

About tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 177132267) has the molecular formula C33H43F2N7O3 and a molecular weight of 623.75 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 177132267
• Molecular Formula: C33H43F2N7O3
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.34
• IUPAC Name: tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: C/N=C/C=C(\N)c1cc2c(cc1C(F)F)N(c1nn(C3[C@@H]4C[C@H]3CN(C(=O)OC(C)(C)C)C4)c3c1CN(C(C)=O)CC3)CCC2
• InChI: InChI=1S/C33H43F2N7O3/c1-19(43)39-12-9-27-25(18-39)31(38-42(27)29-21-13-22(29)17-40(16-21)32(44)45-33(2,3)4)41-11-6-7-20-14-23(26(36)8-10-37-5)24(30(34)35)15-28(20)41/h8,10,14-15,21-22,29-30H,6-7,9,11-13,16-18,36H2,1-5H3/b26-8-,37-10+/t21-,22+,29?
• InChIKey: LEPKXUIAXLUGJS-WEAWSQRCSA-N
• XLogP: 5.24
• TPSA: 109.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	5.24
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 tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 177132267) is tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is C/N=C/C=C(\N)c1cc2c(cc1C(F)F)N(c1nn(C3[C@@H]4C[C@H]3CN(C(=O)OC(C)(C)C)C4)c3c1CN(C(C)=O)CC3)CCC2.

What is the InChIKey of tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is LEPKXUIAXLUGJS-WEAWSQRCSA-N. The full InChI is InChI=1S/C33H43F2N7O3/c1-19(43)39-12-9-27-25(18-39)31(38-42(27)29-21-13-22(29)17-40(16-21)32(44)45-33(2,3)4)41-11-6-7-20-14-23(26(36)8-10-37-5)24(30(34)35)15-28(20)41/h8,10,14-15,21-22,29-30H,6-7,9,11-13,16-18,36H2,1-5H3/b26-8-,37-10+/t21-,22+,29?.

What are the key properties of tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-6-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-enyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 177132267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).