tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium

C45H55N2O8Pd- — CID 158707474

IUPACtert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
SMILESCOC(=O)c1cccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cccc12.COC(=O)c1cccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc12.[CH3-].[Pd]
InChIInChI=1S/C22H27NO4.C22H25NO4.CH3.Pd/c2*1-22(2,3)27-21(25)23-13-11-15(12-14-23)16-7-5-9-18-17(16)8-6-10-19(18)20(24)26-4;;/h5-10,15H,11-14H2,1-4H3;5-11H,12-14H2,1-4H3;1H3;/q;;-1;
InChIKeySGVZIVXZTDGQMO-UHFFFAOYSA-N
MW858.36 g/mol
LogP9.84
Rot. Bonds4

About tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium

tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium (PubChem CID 158707474) has the molecular formula C45H55N2O8Pd- and a molecular weight of 858.36 g/mol. Its IUPAC name is tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium.

Molecular Properties

Compound Nametert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
PubChem CID158707474
Molecular FormulaC45H55N2O8Pd-
Molecular Weight858.36 g/mol
Exact Mass857.30
IUPAC Nametert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
SMILESCOC(=O)c1cccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cccc12.COC(=O)c1cccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc12.[CH3-].[Pd]
InChIInChI=1S/C22H27NO4.C22H25NO4.CH3.Pd/c2*1-22(2,3)27-21(25)23-13-11-15(12-14-23)16-7-5-9-18-17(16)8-6-10-19(18)20(24)26-4;;/h5-10,15H,11-14H2,1-4H3;5-11H,12-14H2,1-4H3;1H3;/q;;-1;
InChIKeySGVZIVXZTDGQMO-UHFFFAOYSA-N
XLogP9.84
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.36
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
CID 160757566
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166173843
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-2-carboxylate
CID 129187495
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium?
The IUPAC name of tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium (CID 158707474) is tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium.
What is the SMILES notation for tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium?
The canonical SMILES for tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium is COC(=O)c1cccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cccc12.COC(=O)c1cccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc12.[CH3-].[Pd].
What is the InChIKey of tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium?
The InChIKey is SGVZIVXZTDGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4.C22H25NO4.CH3.Pd/c2*1-22(2,3)27-21(25)23-13-11-15(12-14-23)16-7-5-9-18-17(16)8-6-10-19(18)20(24)26-4;;/h5-10,15H,11-14H2,1-4H3;5-11H,12-14H2,1-4H3;1H3;/q;;-1;.
What are the key properties of tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium?
tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium has a molecular weight of 858.36 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium is sourced from PubChem (CID 158707474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).