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

C30H25N3O3 — CID 131730655

IUPAC(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C30H25N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,26-27,31H,5,9,13,17H2,(H,32,34,35)/t26-,27-/m0/s1
InChIKeyJRDNAHOVZCHZDH-SVBPBHIXSA-N
MW475.55 g/mol
LogP5.17
Rot. Bonds5

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

(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 131730655) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID131730655
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C30H25N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,26-27,31H,5,9,13,17H2,(H,32,34,35)/t26-,27-/m0/s1
InChIKeyJRDNAHOVZCHZDH-SVBPBHIXSA-N
XLogP5.17
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione (CID 131730655) is (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is JRDNAHOVZCHZDH-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H25N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,26-27,31H,5,9,13,17H2,(H,32,34,35)/t26-,27-/m0/s1.
What are the key properties of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 475.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 131730655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).