(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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

C40H45N5O5 — CID 71104189

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C40H45N5O5/c46-37-25-44(29-15-19-43(24-29)23-27-9-12-30(13-10-27)48-20-6-18-42-16-4-1-5-17-42)40(47)34-22-32-31-7-2-3-8-33(31)41-38(32)39(45(34)37)28-11-14-35-36(21-28)50-26-49-35/h2-3,7-14,21,29,34,39,41H,1,4-6,15-20,22-26H2/t29-,34-,39-/m1/s1
InChIKeyMZHPBEODGNAAFH-NMKLJDBHSA-N
MW675.83 g/mol
LogP5.11
Rot. Bonds9

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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 71104189) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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 CID71104189
Molecular FormulaC40H45N5O5
Molecular Weight675.83 g/mol
Exact Mass675.34
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C40H45N5O5/c46-37-25-44(29-15-19-43(24-29)23-27-9-12-30(13-10-27)48-20-6-18-42-16-4-1-5-17-42)40(47)34-22-32-31-7-2-3-8-33(31)41-38(32)39(45(34)37)28-11-14-35-36(21-28)50-26-49-35/h2-3,7-14,21,29,34,39,41H,1,4-6,15-20,22-26H2/t29-,34-,39-/m1/s1
InChIKeyMZHPBEODGNAAFH-NMKLJDBHSA-N
XLogP5.11
TPSA90.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.11
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-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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 71104189) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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 O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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 MZHPBEODGNAAFH-NMKLJDBHSA-N. The full InChI is InChI=1S/C40H45N5O5/c46-37-25-44(29-15-19-43(24-29)23-27-9-12-30(13-10-27)48-20-6-18-42-16-4-1-5-17-42)40(47)34-22-32-31-7-2-3-8-33(31)41-38(32)39(45(34)37)28-11-14-35-36(21-28)50-26-49-35/h2-3,7-14,21,29,34,39,41H,1,4-6,15-20,22-26H2/t29-,34-,39-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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 675.83 g/mol, XLogP of 5.11, 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-piperidin-1-ylpropoxy)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 71104189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).