(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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

C37H41N5O5 — CID 71104261

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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
SMILESCN(C)CCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1
InChIInChI=1S/C37H41N5O5/c1-39(2)15-5-17-45-27-11-8-24(9-12-27)20-40-16-14-26(21-40)41-22-34(43)42-31(37(41)44)19-29-28-6-3-4-7-30(28)38-35(29)36(42)25-10-13-32-33(18-25)47-23-46-32/h3-4,6-13,18,26,31,36,38H,5,14-17,19-23H2,1-2H3/t26-,31-,36-/m1/s1
InChIKeyLIFOZVMUUGBERL-SHZSAKDLSA-N
MW635.77 g/mol
LogP4.19
Rot. Bonds9

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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 71104261) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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 CID71104261
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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
SMILESCN(C)CCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1
InChIInChI=1S/C37H41N5O5/c1-39(2)15-5-17-45-27-11-8-24(9-12-27)20-40-16-14-26(21-40)41-22-34(43)42-31(37(41)44)19-29-28-6-3-4-7-30(28)38-35(29)36(42)25-10-13-32-33(18-25)47-23-46-32/h3-4,6-13,18,26,31,36,38H,5,14-17,19-23H2,1-2H3/t26-,31-,36-/m1/s1
InChIKeyLIFOZVMUUGBERL-SHZSAKDLSA-N
XLogP4.19
TPSA90.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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 71104261) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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 CN(C)CCCOc1ccc(CN2CC[C@@H](N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)C2)cc1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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 LIFOZVMUUGBERL-SHZSAKDLSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-39(2)15-5-17-45-27-11-8-24(9-12-27)20-40-16-14-26(21-40)41-22-34(43)42-31(37(41)44)19-29-28-6-3-4-7-30(28)38-35(29)36(42)25-10-13-32-33(18-25)47-23-46-32/h3-4,6-13,18,26,31,36,38H,5,14-17,19-23H2,1-2H3/t26-,31-,36-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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-[[4-[3-(dimethylamino)propoxy]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 635.77 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(dimethylamino)propoxy]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 71104261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).