1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one

C24H31N3O2 — CID 167894514

IUPAC1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CCC(N3CCN(C(=O)C4[C@@H]5[C@H]6CC[C@H](C6)[C@H]45)CC3)C2=O)cc1
InChIInChI=1S/C24H31N3O2/c1-15-2-6-18(7-3-15)27-9-8-19(23(27)28)25-10-12-26(13-11-25)24(29)22-20-16-4-5-17(14-16)21(20)22/h2-3,6-7,16-17,19-22H,4-5,8-14H2,1H3/t16-,17+,19?,20+,21-,22?
InChIKeyWANBVSWJVZMZDK-CMPQTVHGSA-N
MW393.53 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one

1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one (PubChem CID 167894514) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one
PubChem CID167894514
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CCC(N3CCN(C(=O)C4[C@@H]5[C@H]6CC[C@H](C6)[C@H]45)CC3)C2=O)cc1
InChIInChI=1S/C24H31N3O2/c1-15-2-6-18(7-3-15)27-9-8-19(23(27)28)25-10-12-26(13-11-25)24(29)22-20-16-4-5-17(14-16)21(20)22/h2-3,6-7,16-17,19-22H,4-5,8-14H2,1H3/t16-,17+,19?,20+,21-,22?
InChIKeyWANBVSWJVZMZDK-CMPQTVHGSA-N
XLogP2.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[4-(1H-pyrazol-5-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
CID 119036475
3-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one;hydrochloride
CID 119783871
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 110020239
3-[4-[2-(methylamino)acetyl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 119783870
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 86914943
3-[4-(2-aminoacetyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one;hydrochloride
CID 119323757
3-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 119951477
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 95777113
3-[4-(4-aminopentanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 120562652
3-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 119323770
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
3-[4-(2-amino-3-methoxypropanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 120989773

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one (CID 167894514) is 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one is Cc1ccc(N2CCC(N3CCN(C(=O)C4[C@@H]5[C@H]6CC[C@H](C6)[C@H]45)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is WANBVSWJVZMZDK-CMPQTVHGSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-15-2-6-18(7-3-15)27-9-8-19(23(27)28)25-10-12-26(13-11-25)24(29)22-20-16-4-5-17(14-16)21(20)22/h2-3,6-7,16-17,19-22H,4-5,8-14H2,1H3/t16-,17+,19?,20+,21-,22?.
What are the key properties of 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one?
1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 393.53 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[(1S,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 167894514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).