(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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

C29H28N6O4 — CID 101336504

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C29H28N6O4/c36-26-15-34(18-7-10-33(13-18)14-25-30-8-9-31-25)29(37)22-12-20-19-3-1-2-4-21(19)32-27(20)28(35(22)26)17-5-6-23-24(11-17)39-16-38-23/h1-6,8-9,11,18,22,28,32H,7,10,12-16H2,(H,30,31)/t18-,22-,28-/m1/s1
InChIKeyMSCOTKBENDWOIQ-OSKSLMEKSA-N
MW524.58 g/mol
LogP2.58
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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 (PubChem CID 101336504) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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.

Molecular Properties

Compound Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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
PubChem CID101336504
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C29H28N6O4/c36-26-15-34(18-7-10-33(13-18)14-25-30-8-9-31-25)29(37)22-12-20-19-3-1-2-4-21(19)32-27(20)28(35(22)26)17-5-6-23-24(11-17)39-16-38-23/h1-6,8-9,11,18,22,28,32H,7,10,12-16H2,(H,30,31)/t18-,22-,28-/m1/s1
InChIKeyMSCOTKBENDWOIQ-OSKSLMEKSA-N
XLogP2.58
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(1H-imidazol-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?
The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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 101336504) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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.
What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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?
The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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 is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ncc[nH]2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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?
The InChIKey is MSCOTKBENDWOIQ-OSKSLMEKSA-N. The full InChI is InChI=1S/C29H28N6O4/c36-26-15-34(18-7-10-33(13-18)14-25-30-8-9-31-25)29(37)22-12-20-19-3-1-2-4-21(19)32-27(20)28(35(22)26)17-5-6-23-24(11-17)39-16-38-23/h1-6,8-9,11,18,22,28,32H,7,10,12-16H2,(H,30,31)/t18-,22-,28-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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?
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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 has a molecular weight of 524.58 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-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 is sourced from PubChem (CID 101336504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).