2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole

C31H37N3O2 — CID 163634057

IUPAC2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole
SMILESC1=CC2OC3CCCC=C3C3(C2C=C1)C1C=CC(C2C=NN2)=CC1OC1CC(C2CC=CN2)CCC13
InChIInChI=1S/C31H37N3O2/c1-3-9-27-21(6-1)31(22-7-2-4-10-28(22)35-27)23-13-11-19(25-8-5-15-32-25)16-29(23)36-30-17-20(12-14-24(30)31)26-18-33-34-26/h1,3,5-7,9,12,14-15,17-19,21,23-30,32,34H,2,4,8,10-11,13,16H2
InChIKeyHYPACNTUYPOYLR-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.72
Rot. Bonds2

About 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole

2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole (PubChem CID 163634057) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole.

Molecular Properties

Compound Name2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole
PubChem CID163634057
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole
SMILESC1=CC2OC3CCCC=C3C3(C2C=C1)C1C=CC(C2C=NN2)=CC1OC1CC(C2CC=CN2)CCC13
InChIInChI=1S/C31H37N3O2/c1-3-9-27-21(6-1)31(22-7-2-4-10-28(22)35-27)23-13-11-19(25-8-5-15-32-25)16-29(23)36-30-17-20(12-14-24(30)31)26-18-33-34-26/h1,3,5-7,9,12,14-15,17-19,21,23-30,32,34H,2,4,8,10-11,13,16H2
InChIKeyHYPACNTUYPOYLR-UHFFFAOYSA-N
XLogP4.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole?
The IUPAC name of 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole (CID 163634057) is 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole.
What is the SMILES notation for 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole?
The canonical SMILES for 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole is C1=CC2OC3CCCC=C3C3(C2C=C1)C1C=CC(C2C=NN2)=CC1OC1CC(C2CC=CN2)CCC13.
What is the InChIKey of 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole?
The InChIKey is HYPACNTUYPOYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-3-9-27-21(6-1)31(22-7-2-4-10-28(22)35-27)23-13-11-19(25-8-5-15-32-25)16-29(23)36-30-17-20(12-14-24(30)31)26-18-33-34-26/h1,3,5-7,9,12,14-15,17-19,21,23-30,32,34H,2,4,8,10-11,13,16H2.
What are the key properties of 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole?
2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole has a molecular weight of 483.66 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dihydrodiazet-4-yl)spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,9'-2,3,4,4a,8a,10a-hexahydroxanthene]-3-yl]-2,3-dihydro-1H-pyrrole is sourced from PubChem (CID 163634057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).