1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C28H46N4O6 — CID 66629267

IUPAC1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N(COC2CCCC2)C2C(N1COC1CCCC1)N(COC1CCCC1)C(=O)N2COC1CCCC1
InChIInChI=1S/C28H46N4O6/c33-27-29(17-35-21-9-1-2-10-21)25-26(31(27)19-37-23-13-5-6-14-23)32(20-38-24-15-7-8-16-24)28(34)30(25)18-36-22-11-3-4-12-22/h21-26H,1-20H2
InChIKeyMNBVWMYYLSZALE-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.78
Rot. Bonds12

About 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 66629267) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID66629267
Molecular FormulaC28H46N4O6
Molecular Weight534.70 g/mol
Exact Mass534.34
IUPAC Name1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N(COC2CCCC2)C2C(N1COC1CCCC1)N(COC1CCCC1)C(=O)N2COC1CCCC1
InChIInChI=1S/C28H46N4O6/c33-27-29(17-35-21-9-1-2-10-21)25-26(31(27)19-37-23-13-5-6-14-23)32(20-38-24-15-7-8-16-24)28(34)30(25)18-36-22-11-3-4-12-22/h21-26H,1-20H2
InChIKeyMNBVWMYYLSZALE-UHFFFAOYSA-N
XLogP4.78
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 66629267) is 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is O=C1N(COC2CCCC2)C2C(N1COC1CCCC1)N(COC1CCCC1)C(=O)N2COC1CCCC1.
What is the InChIKey of 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is MNBVWMYYLSZALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O6/c33-27-29(17-35-21-9-1-2-10-21)25-26(31(27)19-37-23-13-5-6-14-23)32(20-38-24-15-7-8-16-24)28(34)30(25)18-36-22-11-3-4-12-22/h21-26H,1-20H2.
What are the key properties of 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 534.70 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrakis(cyclopentyloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 66629267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).