6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one

C27H36N2O5 — CID 158557540

IUPAC6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one
SMILESCc1cc(CCC(=O)n2nc(C)c3c2CC2C3C2(C)C)cc(C)c1OCC(O)CCC(=O)CO
InChIInChI=1S/C27H36N2O5/c1-15-10-18(11-16(2)26(15)34-14-20(32)8-7-19(31)13-30)6-9-23(33)29-22-12-21-25(27(21,4)5)24(22)17(3)28-29/h10-11,20-21,25,30,32H,6-9,12-14H2,1-5H3
InChIKeyOQEGCUYZHXBNLZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.46
Rot. Bonds10

About 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one

6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one (PubChem CID 158557540) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one.

Molecular Properties

Compound Name6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one
PubChem CID158557540
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one
SMILESCc1cc(CCC(=O)n2nc(C)c3c2CC2C3C2(C)C)cc(C)c1OCC(O)CCC(=O)CO
InChIInChI=1S/C27H36N2O5/c1-15-10-18(11-16(2)26(15)34-14-20(32)8-7-19(31)13-30)6-9-23(33)29-22-12-21-25(27(21,4)5)24(22)17(3)28-29/h10-11,20-21,25,30,32H,6-9,12-14H2,1-5H3
InChIKeyOQEGCUYZHXBNLZ-UHFFFAOYSA-N
XLogP3.46
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one?
The IUPAC name of 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one (CID 158557540) is 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one.
What is the SMILES notation for 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one?
The canonical SMILES for 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one is Cc1cc(CCC(=O)n2nc(C)c3c2CC2C3C2(C)C)cc(C)c1OCC(O)CCC(=O)CO.
What is the InChIKey of 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one?
The InChIKey is OQEGCUYZHXBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-15-10-18(11-16(2)26(15)34-14-20(32)8-7-19(31)13-30)6-9-23(33)29-22-12-21-25(27(21,4)5)24(22)17(3)28-29/h10-11,20-21,25,30,32H,6-9,12-14H2,1-5H3.
What are the key properties of 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one?
6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one has a molecular weight of 468.59 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethyl-4-[3-oxo-3-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propyl]phenoxy]-1,5-dihydroxyhexan-2-one is sourced from PubChem (CID 158557540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).