2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C23H21N3O4 — CID 53372232

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21
InChIInChI=1S/C23H21N3O4/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23/h1-6H,7-13H2,(H,24,25)
InChIKeyUTQOPORWSMXQLR-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.68
Rot. Bonds2

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53372232) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53372232
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21
InChIInChI=1S/C23H21N3O4/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23/h1-6H,7-13H2,(H,24,25)
InChIKeyUTQOPORWSMXQLR-UHFFFAOYSA-N
XLogP2.68
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53372232) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is UTQOPORWSMXQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23/h1-6H,7-13H2,(H,24,25).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 403.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53372232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).