3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C25H26I2N2O3 — CID 3119515

IUPAC3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(O)Cn3c4ccc(I)cc4c4cc(I)ccc43)C1=O)C2(C)C
InChIInChI=1S/C25H26I2N2O3/c1-24(2)19-8-9-25(24,3)23(32)29(22(19)31)13-16(30)12-28-20-6-4-14(26)10-17(20)18-11-15(27)5-7-21(18)28/h4-7,10-11,16,19,30H,8-9,12-13H2,1-3H3
InChIKeySDZWZXJHLUTLKG-UHFFFAOYSA-N
MW656.30 g/mol
LogP5.18
Rot. Bonds4

About 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 3119515) has the molecular formula C25H26I2N2O3 and a molecular weight of 656.30 g/mol. Its IUPAC name is 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID3119515
Molecular FormulaC25H26I2N2O3
Molecular Weight656.30 g/mol
Exact Mass656.00
IUPAC Name3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(O)Cn3c4ccc(I)cc4c4cc(I)ccc43)C1=O)C2(C)C
InChIInChI=1S/C25H26I2N2O3/c1-24(2)19-8-9-25(24,3)23(32)29(22(19)31)13-16(30)12-28-20-6-4-14(26)10-17(20)18-11-15(27)5-7-21(18)28/h4-7,10-11,16,19,30H,8-9,12-13H2,1-3H3
InChIKeySDZWZXJHLUTLKG-UHFFFAOYSA-N
XLogP5.18
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 3119515) is 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(CC(O)Cn3c4ccc(I)cc4c4cc(I)ccc43)C1=O)C2(C)C.
What is the InChIKey of 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is SDZWZXJHLUTLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26I2N2O3/c1-24(2)19-8-9-25(24,3)23(32)29(22(19)31)13-16(30)12-28-20-6-4-14(26)10-17(20)18-11-15(27)5-7-21(18)28/h4-7,10-11,16,19,30H,8-9,12-13H2,1-3H3.
What are the key properties of 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 656.30 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-diiodocarbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 3119515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).