3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

C63H57N6O8P — CID 157197654

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CCP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CO
InChIInChI=1S/C39H36N3O5P.C24H21N3O3/c43-38-35(32-23-40-34-19-8-7-17-30(32)34)36(33-24-41-20-10-16-29-15-9-18-31(33)37(29)41)39(44)42(38)21-22-48(45,46-25-27-11-3-1-4-12-27)47-26-28-13-5-2-6-14-28;28-13-27-23(29)20(17-11-25-19-9-2-1-7-15(17)19)21(24(27)30)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-9,11-15,17-19,23-24,35-36,40H,10,16,20-22,25-26H2;1-3,5,7-9,11-12,20-21,25,28H,4,6,10,13H2
InChIKeyAQKXXUQKBNLQIC-UHFFFAOYSA-N
MW1057.16 g/mol
LogP11.19
Rot. Bonds14

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 157197654) has the molecular formula C63H57N6O8P and a molecular weight of 1057.16 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID157197654
Molecular FormulaC63H57N6O8P
Molecular Weight1057.16 g/mol
Exact Mass1056.40
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CCP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CO
InChIInChI=1S/C39H36N3O5P.C24H21N3O3/c43-38-35(32-23-40-34-19-8-7-17-30(32)34)36(33-24-41-20-10-16-29-15-9-18-31(33)37(29)41)39(44)42(38)21-22-48(45,46-25-27-11-3-1-4-12-27)47-26-28-13-5-2-6-14-28;28-13-27-23(29)20(17-11-25-19-9-2-1-7-15(17)19)21(24(27)30)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-9,11-15,17-19,23-24,35-36,40H,10,16,20-22,25-26H2;1-3,5,7-9,11-12,20-21,25,28H,4,6,10,13H2
InChIKeyAQKXXUQKBNLQIC-UHFFFAOYSA-N
XLogP11.19
TPSA171.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.16
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(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
(rac)-trans-3-(6-hydroxy-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 57405619
(3S,4S)-3-[(9S)-9-hydroxy-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 57405790
(3R,4R)-3-[(9R)-9-hydroxy-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 57405791
(3S,4S)-3-[(9R)-9-hydroxy-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 57405792
[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]methyl dihydrogen phosphate
CID 59298796
[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]methyl dibenzyl phosphate
CID 59298812
[(3S,4S)-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]methyl dibenzyl phosphate
CID 67017078
(3R,4R)-3-[(9S)-9-hydroxy-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 67980285
(3S,4S)-3-(9-hydroxy-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 67980294
3-(9-hydroxy-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 76524976
phosphoric acid dibenzyl ester trans-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-2,5-dioxo-pyrrolidin-1-ylmethyl ester
CID 86608202

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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 157197654) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CCP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1CO.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is AQKXXUQKBNLQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N3O5P.C24H21N3O3/c43-38-35(32-23-40-34-19-8-7-17-30(32)34)36(33-24-41-20-10-16-29-15-9-18-31(33)37(29)41)39(44)42(38)21-22-48(45,46-25-27-11-3-1-4-12-27)47-26-28-13-5-2-6-14-28;28-13-27-23(29)20(17-11-25-19-9-2-1-7-15(17)19)21(24(27)30)18-12-26-10-4-6-14-5-3-8-16(18)22(14)26/h1-9,11-15,17-19,23-24,35-36,40H,10,16,20-22,25-26H2;1-3,5,7-9,11-12,20-21,25,28H,4,6,10,13H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-1-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 1057.16 g/mol, XLogP of 11.19, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-[2-bis(phenylmethoxy)phosphorylethyl]-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-(hydroxymethyl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 157197654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).