tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H31N3O4 — CID 67107860

IUPACtert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-15-8-18-4-5-22(16-20(18)17-28)31-23(29)19-9-13-27(14-10-19)21-6-11-26-12-7-21/h4-7,11-12,16,19H,8-10,13-15,17H2,1-3H3
InChIKeyLLGKSGNAIBAPCB-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67107860) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67107860
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OC(=O)C3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-15-8-18-4-5-22(16-20(18)17-28)31-23(29)19-9-13-27(14-10-19)21-6-11-26-12-7-21/h4-7,11-12,16,19H,8-10,13-15,17H2,1-3H3
InChIKeyLLGKSGNAIBAPCB-UHFFFAOYSA-N
XLogP4.20
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[(1-pyridin-4-ylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67108073
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67107860) is tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OC(=O)C3CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LLGKSGNAIBAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-15-8-18-4-5-22(16-20(18)17-28)31-23(29)19-9-13-27(14-10-19)21-6-11-26-12-7-21/h4-7,11-12,16,19H,8-10,13-15,17H2,1-3H3.
What are the key properties of tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-pyridin-4-ylpiperidine-4-carbonyl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67107860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).