(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C38H42N4O8 — CID 71104265

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1OCCOC
InChIInChI=1S/C38H42N4O8/c1-45-13-15-47-31-9-7-24(17-33(31)48-16-14-46-2)20-40-12-11-26(21-40)41-22-35(43)42-30(38(41)44)19-28-27-5-3-4-6-29(27)39-36(28)37(42)25-8-10-32-34(18-25)50-23-49-32/h3-10,17-18,26,30,37,39H,11-16,19-23H2,1-2H3/t26-,30-,37-/m1/s1
InChIKeyQPLZOEVZGIRXJR-VTULFGMDSA-N
MW682.77 g/mol
LogP3.91
Rot. Bonds12

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 71104265) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID71104265
Molecular FormulaC38H42N4O8
Molecular Weight682.77 g/mol
Exact Mass682.30
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1OCCOC
InChIInChI=1S/C38H42N4O8/c1-45-13-15-47-31-9-7-24(17-33(31)48-16-14-46-2)20-40-12-11-26(21-40)41-22-35(43)42-30(38(41)44)19-28-27-5-3-4-6-29(27)39-36(28)37(42)25-8-10-32-34(18-25)50-23-49-32/h3-10,17-18,26,30,37,39H,11-16,19-23H2,1-2H3/t26-,30-,37-/m1/s1
InChIKeyQPLZOEVZGIRXJR-VTULFGMDSA-N
XLogP3.91
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24954393
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 69165911
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24957534
(2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24951556
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 69187406
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 101336503
methyl 4-[[4-[[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]methyl]benzoate
CID 130275733
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24956186
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71104264
2-[4-[(8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 122457022
(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955195
(2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171350976

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 71104265) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1OCCOC.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is QPLZOEVZGIRXJR-VTULFGMDSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-45-13-15-47-31-9-7-24(17-33(31)48-16-14-46-2)20-40-12-11-26(21-40)41-22-35(43)42-30(38(41)44)19-28-27-5-3-4-6-29(27)39-36(28)37(42)25-8-10-32-34(18-25)50-23-49-32/h3-10,17-18,26,30,37,39H,11-16,19-23H2,1-2H3/t26-,30-,37-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 682.77 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 71104265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).