4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H32N2O4 — CID 24829356

IUPAC4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2(C)C3C(=O)N(OCC(O)CNC(C)C)C(=O)C3C1(C)C2C
InChIInChI=1S/C20H32N2O4/c1-10(2)21-8-14(23)9-26-22-17(24)15-16(18(22)25)20(7)12(4)11(3)19(15,6)13(20)5/h10,13-16,21,23H,8-9H2,1-7H3
InChIKeyDDWXWBSPQMHTJB-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.89
Rot. Bonds6

About 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 24829356) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID24829356
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2(C)C3C(=O)N(OCC(O)CNC(C)C)C(=O)C3C1(C)C2C
InChIInChI=1S/C20H32N2O4/c1-10(2)21-8-14(23)9-26-22-17(24)15-16(18(22)25)20(7)12(4)11(3)19(15,6)13(20)5/h10,13-16,21,23H,8-9H2,1-7H3
InChIKeyDDWXWBSPQMHTJB-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180659
1-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 172990455
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
CID 8741528
(2S)-1-(propan-2-ylamino)-3-[[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98142702
1-ethyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]imidazol-2-one
CID 80581874
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
(2S)-1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
CID 177439507
1-(propan-2-ylamino)-3-[(Z)-[(1R,4R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]amino]oxypropan-2-ol
CID 5487515
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 24829356) is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)C2(C)C3C(=O)N(OCC(O)CNC(C)C)C(=O)C3C1(C)C2C.
What is the InChIKey of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DDWXWBSPQMHTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-10(2)21-8-14(23)9-26-22-17(24)15-16(18(22)25)20(7)12(4)11(3)19(15,6)13(20)5/h10,13-16,21,23H,8-9H2,1-7H3.
What are the key properties of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 364.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 24829356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).