benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one

C35H40F6N4O7 — CID 162171155

IUPACbenzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cc3c(c(C(=O)OCc4ccccc4)c2)CN(C(=O)C(F)(F)F)CC3)C1.O=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N3O5.C7H8F3NO2/c1-27(2,3)39-26(37)32-20-10-12-33(15-20)21-13-19-9-11-34(25(36)28(29,30)31)16-23(19)22(14-21)24(35)38-17-18-7-5-4-6-8-18;8-7(9,10)6(13)11-3-1-5(12)2-4-11/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,32,37);1-4H2/t20-;/m0./s1
InChIKeyZNUPPWXCJQQLHO-BDQAORGHSA-N
MW742.71 g/mol
LogP5.33
Rot. Bonds5

About benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one

benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one (PubChem CID 162171155) has the molecular formula C35H40F6N4O7 and a molecular weight of 742.71 g/mol. Its IUPAC name is benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one.

Molecular Properties

Compound Namebenzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one
PubChem CID162171155
Molecular FormulaC35H40F6N4O7
Molecular Weight742.71 g/mol
Exact Mass742.28
IUPAC Namebenzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cc3c(c(C(=O)OCc4ccccc4)c2)CN(C(=O)C(F)(F)F)CC3)C1.O=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N3O5.C7H8F3NO2/c1-27(2,3)39-26(37)32-20-10-12-33(15-20)21-13-19-9-11-34(25(36)28(29,30)31)16-23(19)22(14-21)24(35)38-17-18-7-5-4-6-8-18;8-7(9,10)6(13)11-3-1-5(12)2-4-11/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,32,37);1-4H2/t20-;/m0./s1
InChIKeyZNUPPWXCJQQLHO-BDQAORGHSA-N
XLogP5.33
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.71
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one with MolForge

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Related Compounds

benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 10839748
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The IUPAC name of benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one (CID 162171155) is benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one.
What is the SMILES notation for benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The canonical SMILES for benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one is CC(C)(C)OC(=O)N[C@H]1CCN(c2cc3c(c(C(=O)OCc4ccccc4)c2)CN(C(=O)C(F)(F)F)CC3)C1.O=C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The InChIKey is ZNUPPWXCJQQLHO-BDQAORGHSA-N. The full InChI is InChI=1S/C28H32F3N3O5.C7H8F3NO2/c1-27(2,3)39-26(37)32-20-10-12-33(15-20)21-13-19-9-11-34(25(36)28(29,30)31)16-23(19)22(14-21)24(35)38-17-18-7-5-4-6-8-18;8-7(9,10)6(13)11-3-1-5(12)2-4-11/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,32,37);1-4H2/t20-;/m0./s1.
What are the key properties of benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one?
benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one has a molecular weight of 742.71 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one is sourced from PubChem (CID 162171155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).