tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine

C51H55Cl3N14O2 — CID 158761287

IUPACtert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Cl)c2)CC1.N#CC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1.NCC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H19ClN6.C17H15ClN6.C17H21ClN2O2/c2*18-13-3-1-2-12(8-13)17(9-19)4-6-24(7-5-17)16-14-15(21-10-20-14)22-11-23-16;1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h1-3,8,10-11H,4-7,9,19H2,(H,20,21,22,23);1-3,8,10-11H,4-7H2,(H,20,21,22,23);4-6,11H,7-10H2,1-3H3
InChIKeyIORXGWULZGLQIX-UHFFFAOYSA-N
MW1002.46 g/mol
LogP9.70
Rot. Bonds6

About tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine

tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine (PubChem CID 158761287) has the molecular formula C51H55Cl3N14O2 and a molecular weight of 1002.46 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
PubChem CID158761287
Molecular FormulaC51H55Cl3N14O2
Molecular Weight1002.46 g/mol
Exact Mass1000.37
IUPAC Nametert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Cl)c2)CC1.N#CC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1.NCC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H19ClN6.C17H15ClN6.C17H21ClN2O2/c2*18-13-3-1-2-12(8-13)17(9-19)4-6-24(7-5-17)16-14-15(21-10-20-14)22-11-23-16;1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h1-3,8,10-11H,4-7,9,19H2,(H,20,21,22,23);1-3,8,10-11H,4-7H2,(H,20,21,22,23);4-6,11H,7-10H2,1-3H3
InChIKeyIORXGWULZGLQIX-UHFFFAOYSA-N
XLogP9.70
TPSA218.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.46
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine (CID 158761287) is tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine is CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Cl)c2)CC1.N#CC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1.NCC1(c2cccc(Cl)c2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The InChIKey is IORXGWULZGLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6.C17H15ClN6.C17H21ClN2O2/c2*18-13-3-1-2-12(8-13)17(9-19)4-6-24(7-5-17)16-14-15(21-10-20-14)22-11-23-16;1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h1-3,8,10-11H,4-7,9,19H2,(H,20,21,22,23);1-3,8,10-11H,4-7H2,(H,20,21,22,23);4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine has a molecular weight of 1002.46 g/mol, XLogP of 9.70, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidine-4-carbonitrile;[4-(3-chlorophenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 158761287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).