(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

C33H34N4O3 — CID 53251964

IUPAC(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.O=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O2.C10H15NO/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);3-8,10-12H,1-2H3/t19-,20-;8-,10+/m10/s1
InChIKeyWHIWCTRLPVNVOH-WNDUZORZSA-N
MW534.66 g/mol
LogP4.92
Rot. Bonds5

About (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (PubChem CID 53251964) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
PubChem CID53251964
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.O=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O2.C10H15NO/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);3-8,10-12H,1-2H3/t19-,20-;8-,10+/m10/s1
InChIKeyWHIWCTRLPVNVOH-WNDUZORZSA-N
XLogP4.92
TPSA99.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The IUPAC name of (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (CID 53251964) is (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.
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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The canonical SMILES for (3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is CN[C@@H](C)[C@@H](O)c1ccccc1.O=C1NC(=O)[C@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.
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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?
The InChIKey is WHIWCTRLPVNVOH-WNDUZORZSA-N. The full InChI is InChI=1S/C23H19N3O2.C10H15NO/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);3-8,10-12H,1-2H3/t19-,20-;8-,10+/m10/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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?
(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 534.66 g/mol, XLogP of 4.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-(1H-indol-3-yl)pyrrolidine-2,5-dione;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 53251964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).