tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid

C58H78N8O7 — CID 158834300

IUPACtert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(C#N)cc2)CC1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)O)nc1
InChIInChI=1S/C29H38N4O3.C18H25N3O2.C11H15NO2/c1-5-6-7-8-23-13-14-26(31-20-23)27(34)33(21-24-11-9-22(19-30)10-12-24)25-15-17-32(18-16-25)28(35)36-29(2,3)4;1-18(2,3)23-17(22)21-10-8-16(9-11-21)20-13-15-6-4-14(12-19)5-7-15;1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h9-14,20,25H,5-8,15-18,21H2,1-4H3;4-7,16,20H,8-11,13H2,1-3H3;6-8H,2-5H2,1H3,(H,13,14)
InChIKeyIXKZUFHIDBGIGY-UHFFFAOYSA-N
MW999.31 g/mol
LogP11.29
Rot. Bonds16

About tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid

tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid (PubChem CID 158834300) has the molecular formula C58H78N8O7 and a molecular weight of 999.31 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid
PubChem CID158834300
Molecular FormulaC58H78N8O7
Molecular Weight999.31 g/mol
Exact Mass998.60
IUPAC Nametert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(C#N)cc2)CC1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)O)nc1
InChIInChI=1S/C29H38N4O3.C18H25N3O2.C11H15NO2/c1-5-6-7-8-23-13-14-26(31-20-23)27(34)33(21-24-11-9-22(19-30)10-12-24)25-15-17-32(18-16-25)28(35)36-29(2,3)4;1-18(2,3)23-17(22)21-10-8-16(9-11-21)20-13-15-6-4-14(12-19)5-7-15;1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h9-14,20,25H,5-8,15-18,21H2,1-4H3;4-7,16,20H,8-11,13H2,1-3H3;6-8H,2-5H2,1H3,(H,13,14)
InChIKeyIXKZUFHIDBGIGY-UHFFFAOYSA-N
XLogP11.29
TPSA202.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.31
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid with MolForge

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Related Compounds

N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-((4-fluorophenyl)(hydroxy) methyl)piperidine-1-carbonyl)picolinamide
CID 66710385
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937628
5-{4[(1-tert-Butoxycarbonyl-piperidin-4-yl)-cyclopropyl-carbamoyl]-phenyl}-pyridine-2-carboxylic acid
CID 89995560
[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
CID 118060786
[3-Amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
CID 118106864
Tert-butyl 4-[2-[[6-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-yl]-4-piperidin-1-ylphenyl]carbamoyl]pyridin-2-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
CID 144312346
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethenyl]pyridine-2-carboxamide
CID 144323645
3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 157648668
methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159262428
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
Tert-butyl 4-[5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 160056896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid (CID 158834300) is tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NCc2ccc(C#N)cc2)CC1.CCCCCc1ccc(C(=O)N(Cc2ccc(C#N)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)O)nc1.
What is the InChIKey of tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid?
The InChIKey is IXKZUFHIDBGIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3.C18H25N3O2.C11H15NO2/c1-5-6-7-8-23-13-14-26(31-20-23)27(34)33(21-24-11-9-22(19-30)10-12-24)25-15-17-32(18-16-25)28(35)36-29(2,3)4;1-18(2,3)23-17(22)21-10-8-16(9-11-21)20-13-15-6-4-14(12-19)5-7-15;1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h9-14,20,25H,5-8,15-18,21H2,1-4H3;4-7,16,20H,8-11,13H2,1-3H3;6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid?
tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid has a molecular weight of 999.31 g/mol, XLogP of 11.29, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyanophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-cyanophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;5-pentylpyridine-2-carboxylic acid is sourced from PubChem (CID 158834300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).