[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea

C33H35N5O3 — CID 78426147

IUPAC[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1NC(N)=O
InChIInChI=1S/C33H35N5O3/c1-5-36(6-2)23-14-13-21-18-28-29(19-22(21)17-23)41-30-20-24(37(7-3)8-4)15-16-27(30)33(28)26-12-10-9-11-25(26)31(39)38(33)35-32(34)40/h9-20H,5-8H2,1-4H3,(H3,34,35,40)
InChIKeyLHEMFJJGDYBSKJ-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.97
Rot. Bonds7

About [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea

[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea (PubChem CID 78426147) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea.

Molecular Properties

Compound Name[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
PubChem CID78426147
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
SMILESCCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1NC(N)=O
InChIInChI=1S/C33H35N5O3/c1-5-36(6-2)23-14-13-21-18-28-29(19-22(21)17-23)41-30-20-24(37(7-3)8-4)15-16-27(30)33(28)26-12-10-9-11-25(26)31(39)38(33)35-32(34)40/h9-20H,5-8H2,1-4H3,(H3,34,35,40)
InChIKeyLHEMFJJGDYBSKJ-UHFFFAOYSA-N
XLogP5.97
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea?
The IUPAC name of [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea (CID 78426147) is [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea.
What is the SMILES notation for [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea?
The canonical SMILES for [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea is CCN(CC)c1ccc2c(c1)Oc1cc3cc(N(CC)CC)ccc3cc1C21c2ccccc2C(=O)N1NC(N)=O.
What is the InChIKey of [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea?
The InChIKey is LHEMFJJGDYBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-5-36(6-2)23-14-13-21-18-28-29(19-22(21)17-23)41-30-20-24(37(7-3)8-4)15-16-27(30)33(28)26-12-10-9-11-25(26)31(39)38(33)35-32(34)40/h9-20H,5-8H2,1-4H3,(H3,34,35,40).
What are the key properties of [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea?
[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea has a molecular weight of 549.68 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea is sourced from PubChem (CID 78426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).