bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine

C36H52N4O — CID 162202864

IUPACbicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(C2CC3CCC2C3)CC1.Cc1ccccc1N1CCNCC1.O=C1CC2CCC1C2
InChIInChI=1S/C18H26N2.C11H16N2.C7H10O/c1-14-4-2-3-5-17(14)19-8-10-20(11-9-19)18-13-15-6-7-16(18)12-15;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;8-7-4-5-1-2-6(7)3-5/h2-5,15-16,18H,6-13H2,1H3;2-5,12H,6-9H2,1H3;5-6H,1-4H2
InChIKeyZRUSSMIPXQEEBQ-UHFFFAOYSA-N
MW556.84 g/mol
LogP6.09
Rot. Bonds3

About bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine

bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine (PubChem CID 162202864) has the molecular formula C36H52N4O and a molecular weight of 556.84 g/mol. Its IUPAC name is bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine.

Molecular Properties

Compound Namebicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine
PubChem CID162202864
Molecular FormulaC36H52N4O
Molecular Weight556.84 g/mol
Exact Mass556.41
IUPAC Namebicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(C2CC3CCC2C3)CC1.Cc1ccccc1N1CCNCC1.O=C1CC2CCC1C2
InChIInChI=1S/C18H26N2.C11H16N2.C7H10O/c1-14-4-2-3-5-17(14)19-8-10-20(11-9-19)18-13-15-6-7-16(18)12-15;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;8-7-4-5-1-2-6(7)3-5/h2-5,15-16,18H,6-13H2,1H3;2-5,12H,6-9H2,1H3;5-6H,1-4H2
InChIKeyZRUSSMIPXQEEBQ-UHFFFAOYSA-N
XLogP6.09
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 98126141
1-(2-bicyclo[2.2.1]heptanyl)-4-phenylpiperazine
CID 2846385
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-phenylpiperazine
CID 11877899
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chlorophenyl)piperazine
CID 6456424
5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 129378359
1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-3H-indol-2-one
CID 22558083
1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methoxyphenyl)piperazine
CID 11427211
2-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenol
CID 58772232
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine
CID 58772170
5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 71863939
5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 98799712
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 98755354

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine?
The IUPAC name of bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine (CID 162202864) is bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine.
What is the SMILES notation for bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine?
The canonical SMILES for bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(C2CC3CCC2C3)CC1.Cc1ccccc1N1CCNCC1.O=C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine?
The InChIKey is ZRUSSMIPXQEEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.C11H16N2.C7H10O/c1-14-4-2-3-5-17(14)19-8-10-20(11-9-19)18-13-15-6-7-16(18)12-15;1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;8-7-4-5-1-2-6(7)3-5/h2-5,15-16,18H,6-13H2,1H3;2-5,12H,6-9H2,1H3;5-6H,1-4H2.
What are the key properties of bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine?
bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine has a molecular weight of 556.84 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylphenyl)piperazine;1-(2-methylphenyl)piperazine is sourced from PubChem (CID 162202864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).