(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

C46H36N6O4 — CID 129106235

IUPAC(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@H](c2cn3c4c(c(-c5ccc6c([C@@H]7C(=O)NC(=O)[C@@H]7c7cn8c9c(cccc79)CCC8)c[nH]c6c5)ccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C46H36N6O4/c53-43-37(31-19-47-35-11-2-1-8-26(31)35)40(46(56)49-43)34-22-52-17-5-10-28-25(14-15-30(34)42(28)52)24-12-13-27-32(20-48-36(27)18-24)38-39(45(55)50-44(38)54)33-21-51-16-4-7-23-6-3-9-29(33)41(23)51/h1-3,6,8-9,11-15,18-22,37-40,47-48H,4-5,7,10,16-17H2,(H,49,53,56)(H,50,54,55)/t37-,38+,39-,40-/m1/s1
InChIKeyAIGNJZNYRWKYQU-KKOUMEGGSA-N
MW736.83 g/mol
LogP7.17
Rot. Bonds5

About (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 129106235) has the molecular formula C46H36N6O4 and a molecular weight of 736.83 g/mol. Its IUPAC name is (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID129106235
Molecular FormulaC46H36N6O4
Molecular Weight736.83 g/mol
Exact Mass736.28
IUPAC Name(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@H](c2cn3c4c(c(-c5ccc6c([C@@H]7C(=O)NC(=O)[C@@H]7c7cn8c9c(cccc79)CCC8)c[nH]c6c5)ccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C46H36N6O4/c53-43-37(31-19-47-35-11-2-1-8-26(31)35)40(46(56)49-43)34-22-52-17-5-10-28-25(14-15-30(34)42(28)52)24-12-13-27-32(20-48-36(27)18-24)38-39(45(55)50-44(38)54)33-21-51-16-4-7-23-6-3-9-29(33)41(23)51/h1-3,6,8-9,11-15,18-22,37-40,47-48H,4-5,7,10,16-17H2,(H,49,53,56)(H,50,54,55)/t37-,38+,39-,40-/m1/s1
InChIKeyAIGNJZNYRWKYQU-KKOUMEGGSA-N
XLogP7.17
TPSA133.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 129106235) is (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@H](c2cn3c4c(c(-c5ccc6c([C@@H]7C(=O)NC(=O)[C@@H]7c7cn8c9c(cccc79)CCC8)c[nH]c6c5)ccc24)CCC3)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is AIGNJZNYRWKYQU-KKOUMEGGSA-N. The full InChI is InChI=1S/C46H36N6O4/c53-43-37(31-19-47-35-11-2-1-8-26(31)35)40(46(56)49-43)34-22-52-17-5-10-28-25(14-15-30(34)42(28)52)24-12-13-27-32(20-48-36(27)18-24)38-39(45(55)50-44(38)54)33-21-51-16-4-7-23-6-3-9-29(33)41(23)51/h1-3,6,8-9,11-15,18-22,37-40,47-48H,4-5,7,10,16-17H2,(H,49,53,56)(H,50,54,55)/t37-,38+,39-,40-/m1/s1.
What are the key properties of (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
(3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 736.83 g/mol, XLogP of 7.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[7-[3-[(3R,4S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrolidin-3-yl]-1H-indol-6-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 129106235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).