2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione

C22H32N2O7 — CID 18710690

IUPAC2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
SMILESCCC(=O)C(C)(N=O)C(=O)C(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C22H32N2O7/c1-5-19(28)22(4,24-30)20(29)21(2,3)23-11-14(25)12-31-18-8-6-7-13-9-16(26)17(27)10-15(13)18/h6-8,14,16-17,23,25-27H,5,9-12H2,1-4H3
InChIKeyKOJOCYDMOMRPKY-UHFFFAOYSA-N
MW436.51 g/mol
LogP0.69
Rot. Bonds11

About 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione

2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione (PubChem CID 18710690) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione.

Molecular Properties

Compound Name2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
PubChem CID18710690
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
SMILESCCC(=O)C(C)(N=O)C(=O)C(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C22H32N2O7/c1-5-19(28)22(4,24-30)20(29)21(2,3)23-11-14(25)12-31-18-8-6-7-13-9-16(26)17(27)10-15(13)18/h6-8,14,16-17,23,25-27H,5,9-12H2,1-4H3
InChIKeyKOJOCYDMOMRPKY-UHFFFAOYSA-N
XLogP0.69
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76973216
5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76832054
tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
CID 90672709
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
CID 91147352
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
benzenesulfonic acid;(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 87603128
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
CID 18710661
(2R)-1-(2,3-difluorophenoxy)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 53471614

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione?
The IUPAC name of 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione (CID 18710690) is 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione.
What is the SMILES notation for 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione?
The canonical SMILES for 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione is CCC(=O)C(C)(N=O)C(=O)C(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2.
What is the InChIKey of 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione?
The InChIKey is KOJOCYDMOMRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-5-19(28)22(4,24-30)20(29)21(2,3)23-11-14(25)12-31-18-8-6-7-13-9-16(26)17(27)10-15(13)18/h6-8,14,16-17,23,25-27H,5,9-12H2,1-4H3.
What are the key properties of 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione?
2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione has a molecular weight of 436.51 g/mol, XLogP of 0.69, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione is sourced from PubChem (CID 18710690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).