methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate

C33H40F2N6O3 — CID 170973219

IUPACmethyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate
SMILESCNC(=O)N1CCc2cc(CN3CCCC(C(=O)OC)C3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C33H40F2N6O3/c1-36-33(43)40-11-8-22-12-21(17-39-9-4-7-24(19-39)32(42)44-3)13-30(28(22)20-40)41-10-5-6-23-14-26(25-16-37-38(2)18-25)27(31(34)35)15-29(23)41/h12-16,18,24,31H,4-11,17,19-20H2,1-3H3,(H,36,43)
InChIKeyGUMISKAMQPWKHU-UHFFFAOYSA-N
MW606.72 g/mol
LogP5.19
Rot. Bonds6

About methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate

methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate (PubChem CID 170973219) has the molecular formula C33H40F2N6O3 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate
PubChem CID170973219
Molecular FormulaC33H40F2N6O3
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Namemethyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate
SMILESCNC(=O)N1CCc2cc(CN3CCCC(C(=O)OC)C3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C33H40F2N6O3/c1-36-33(43)40-11-8-22-12-21(17-39-9-4-7-24(19-39)32(42)44-3)13-30(28(22)20-40)41-10-5-6-23-14-26(25-16-37-38(2)18-25)27(31(34)35)15-29(23)41/h12-16,18,24,31H,4-11,17,19-20H2,1-3H3,(H,36,43)
InChIKeyGUMISKAMQPWKHU-UHFFFAOYSA-N
XLogP5.19
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate (CID 170973219) is methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate is CNC(=O)N1CCc2cc(CN3CCCC(C(=O)OC)C3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate?
The InChIKey is GUMISKAMQPWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O3/c1-36-33(43)40-11-8-22-12-21(17-39-9-4-7-24(19-39)32(42)44-3)13-30(28(22)20-40)41-10-5-6-23-14-26(25-16-37-38(2)18-25)27(31(34)35)15-29(23)41/h12-16,18,24,31H,4-11,17,19-20H2,1-3H3,(H,36,43).
What are the key properties of methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate?
methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 170973219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).