(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C22H30ClN3O2 — CID 18595741

IUPAC(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(CN2C(=O)[C@@H]3CC[C@@](C)(C2=O)C3(C)C)CC1
InChIInChI=1S/C22H30ClN3O2/c1-15-5-6-16(23)13-18(15)25-11-9-24(10-12-25)14-26-19(27)17-7-8-22(4,20(26)28)21(17,2)3/h5-6,13,17H,7-12,14H2,1-4H3/t17-,22-/m0/s1
InChIKeyUXWOUCWQRPSOCM-JTSKRJEESA-N
MW403.95 g/mol
LogP3.54
Rot. Bonds3

About (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 18595741) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID18595741
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(CN2C(=O)[C@@H]3CC[C@@](C)(C2=O)C3(C)C)CC1
InChIInChI=1S/C22H30ClN3O2/c1-15-5-6-16(23)13-18(15)25-11-9-24(10-12-25)14-26-19(27)17-7-8-22(4,20(26)28)21(17,2)3/h5-6,13,17H,7-12,14H2,1-4H3/t17-,22-/m0/s1
InChIKeyUXWOUCWQRPSOCM-JTSKRJEESA-N
XLogP3.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 18595741) is (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccc(Cl)cc1N1CCN(CN2C(=O)[C@@H]3CC[C@@](C)(C2=O)C3(C)C)CC1.
What is the InChIKey of (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UXWOUCWQRPSOCM-JTSKRJEESA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-15-5-6-16(23)13-18(15)25-11-9-24(10-12-25)14-26-19(27)17-7-8-22(4,20(26)28)21(17,2)3/h5-6,13,17H,7-12,14H2,1-4H3/t17-,22-/m0/s1.
What are the key properties of (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
(1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 403.95 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 18595741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).