(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione

C21H17ClN2O2 — CID 67017024

IUPAC(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O2/c22-14-8-6-12(7-9-14)17-18(21(26)23-20(17)25)16-11-24-10-2-4-13-3-1-5-15(16)19(13)24/h1,3,5-9,11,17-18H,2,4,10H2,(H,23,25,26)/t17-,18-/m1/s1
InChIKeySEOSZAKDVOQLRY-QZTJIDSGSA-N
MW364.83 g/mol
LogP3.76
Rot. Bonds2

About (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione

(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 67017024) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID67017024
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O2/c22-14-8-6-12(7-9-14)17-18(21(26)23-20(17)25)16-11-24-10-2-4-13-3-1-5-15(16)19(13)24/h1,3,5-9,11,17-18H,2,4,10H2,(H,23,25,26)/t17-,18-/m1/s1
InChIKeySEOSZAKDVOQLRY-QZTJIDSGSA-N
XLogP3.76
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione (CID 67017024) is (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is SEOSZAKDVOQLRY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c22-14-8-6-12(7-9-14)17-18(21(26)23-20(17)25)16-11-24-10-2-4-13-3-1-5-15(16)19(13)24/h1,3,5-9,11,17-18H,2,4,10H2,(H,23,25,26)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione?
(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 364.83 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(4-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 67017024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).