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

C48H40N6O5 — CID 150325900

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C48H40N6O5/c55-45-39(33-21-49-37-17-3-1-13-29(33)37)41(35-23-51-19-7-11-27-9-5-15-31(35)43(27)51)47(57)53(45)25-59-26-54-46(56)40(34-22-50-38-18-4-2-14-30(34)38)42(48(54)58)36-24-52-20-8-12-28-10-6-16-32(36)44(28)52/h1-6,9-10,13-18,21-24,39-42,49-50H,7-8,11-12,19-20,25-26H2
InChIKeyGOQGDGZYZGCFBK-UHFFFAOYSA-N
MW780.89 g/mol
LogP7.56
Rot. Bonds8

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

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 150325900) has the molecular formula C48H40N6O5 and a molecular weight of 780.89 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID150325900
Molecular FormulaC48H40N6O5
Molecular Weight780.89 g/mol
Exact Mass780.31
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C48H40N6O5/c55-45-39(33-21-49-37-17-3-1-13-29(33)37)41(35-23-51-19-7-11-27-9-5-15-31(35)43(27)51)47(57)53(45)25-59-26-54-46(56)40(34-22-50-38-18-4-2-14-30(34)38)42(48(54)58)36-24-52-20-8-12-28-10-6-16-32(36)44(28)52/h1-6,9-10,13-18,21-24,39-42,49-50H,7-8,11-12,19-20,25-26H2
InChIKeyGOQGDGZYZGCFBK-UHFFFAOYSA-N
XLogP7.56
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-pyrrolidine-2,5-dione
CID 57355660
Bisindolyl deriv. 20
CID 5327733
Substance P [DArg1, DTrp5,7,9, Leu11]
CID 124081652
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9808288
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(2-pyridin-4-yl-ethylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44321290
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-5-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380147
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-6-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380478
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(2-isoquinolin-5-yl-ethylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380796
(2S,11S)-11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 5311280
(+)-cis-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4(1H-indol-3-yl)pyrrolidine-2,5-dione
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substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 150325900) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1COCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is GOQGDGZYZGCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N6O5/c55-45-39(33-21-49-37-17-3-1-13-29(33)37)41(35-23-51-19-7-11-27-9-5-15-31(35)43(27)51)47(57)53(45)25-59-26-54-46(56)40(34-22-50-38-18-4-2-14-30(34)38)42(48(54)58)36-24-52-20-8-12-28-10-6-16-32(36)44(28)52/h1-6,9-10,13-18,21-24,39-42,49-50H,7-8,11-12,19-20,25-26H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 780.89 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 150325900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).