2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride

C22H30ClN3O7 — CID 154635848

IUPAC2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride
SMILESCOc1cc(C(CC=C(C)C)OCCOC(=O)CN)c(OC)c2c(N=O)ccc(NO)c12.Cl
InChIInChI=1S/C22H29N3O7.ClH/c1-13(2)5-8-17(31-9-10-32-19(26)12-23)14-11-18(29-3)20-15(24-27)6-7-16(25-28)21(20)22(14)30-4;/h5-7,11,17,24,27H,8-10,12,23H2,1-4H3;1H
InChIKeyNZXRQLBMPKXYMQ-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.39
Rot. Bonds12

About 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride

2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride (PubChem CID 154635848) has the molecular formula C22H30ClN3O7 and a molecular weight of 483.95 g/mol. Its IUPAC name is 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride
PubChem CID154635848
Molecular FormulaC22H30ClN3O7
Molecular Weight483.95 g/mol
Exact Mass483.18
IUPAC Name2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride
SMILESCOc1cc(C(CC=C(C)C)OCCOC(=O)CN)c(OC)c2c(N=O)ccc(NO)c12.Cl
InChIInChI=1S/C22H29N3O7.ClH/c1-13(2)5-8-17(31-9-10-32-19(26)12-23)14-11-18(29-3)20-15(24-27)6-7-16(25-28)21(20)22(14)30-4;/h5-7,11,17,24,27H,8-10,12,23H2,1-4H3;1H
InChIKeyNZXRQLBMPKXYMQ-UHFFFAOYSA-N
XLogP4.39
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
CID 118539093
[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
CID 118539095
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
(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
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
CID 141292091
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
CID 141325730
1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride
CID 90421396
[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
CID 50914517
1-(4,5-dimethoxy-2-nitrosophenyl)ethanol
CID 88927442
3-[2-amino-1-(3,4,5-trimethoxyphenyl)ethoxy]butan-2-ol
CID 103377036

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride?
The IUPAC name of 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride (CID 154635848) is 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride?
The canonical SMILES for 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride is COc1cc(C(CC=C(C)C)OCCOC(=O)CN)c(OC)c2c(N=O)ccc(NO)c12.Cl.
What is the InChIKey of 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride?
The InChIKey is NZXRQLBMPKXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7.ClH/c1-13(2)5-8-17(31-9-10-32-19(26)12-23)14-11-18(29-3)20-15(24-27)6-7-16(25-28)21(20)22(14)30-4;/h5-7,11,17,24,27H,8-10,12,23H2,1-4H3;1H.
What are the key properties of 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride?
2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride has a molecular weight of 483.95 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 154635848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).