[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate

C21H26N2O6 — CID 118539093

IUPAC[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
SMILESCCC(=O)O[C@@H](CC=C(C)C)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C21H26N2O6/c1-6-18(24)29-16(10-7-12(2)3)13-11-17(27-4)19-14(22-25)8-9-15(23-26)20(19)21(13)28-5/h7-9,11,16,22,25H,6,10H2,1-5H3/t16-/m0/s1
InChIKeyKQQRRSFIIMFZIJ-INIZCTEOSA-N
MW402.45 g/mol
LogP5.41
Rot. Bonds9

About [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate

[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate (PubChem CID 118539093) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate.

Molecular Properties

Compound Name[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
PubChem CID118539093
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
SMILESCCC(=O)O[C@@H](CC=C(C)C)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C21H26N2O6/c1-6-18(24)29-16(10-7-12(2)3)13-11-17(27-4)19-14(22-25)8-9-15(23-26)20(19)21(13)28-5/h7-9,11,16,22,25H,6,10H2,1-5H3/t16-/m0/s1
InChIKeyKQQRRSFIIMFZIJ-INIZCTEOSA-N
XLogP5.41
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
CID 118539095
2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride
CID 154635848
S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate
CID 155545718
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
CID 134612633
S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate
CID 155542997
[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
CID 50914517
(1S)-4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-en-1-ol
CID 118539077
4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
CID 42604877
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
CID 141325730
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
CID 141292091
1-(4,5-dimethoxy-2-nitrosophenyl)ethanol
CID 88927442
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate?
The IUPAC name of [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate (CID 118539093) is [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate.
What is the SMILES notation for [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate?
The canonical SMILES for [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate is CCC(=O)O[C@@H](CC=C(C)C)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC.
What is the InChIKey of [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate?
The InChIKey is KQQRRSFIIMFZIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-6-18(24)29-16(10-7-12(2)3)13-11-17(27-4)19-14(22-25)8-9-15(23-26)20(19)21(13)28-5/h7-9,11,16,22,25H,6,10H2,1-5H3/t16-/m0/s1.
What are the key properties of [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate?
[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate has a molecular weight of 402.45 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate is sourced from PubChem (CID 118539093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).