(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate

C20H26N4O10 — CID 166639877

IUPAC(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate
SMILESCOc1cc2c(NCCCCCO[N+](=O)[O-])ncnc2c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22N4O6.C4H4O4/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22;5-3(6)1-2-4(7)8/h9-10H,4-8H2,1-3H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYJLIYABULAXFC-WLHGVMLRSA-N
MW482.45 g/mol
LogP2.16
Rot. Bonds13

About (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate

(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate (PubChem CID 166639877) has the molecular formula C20H26N4O10 and a molecular weight of 482.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate
PubChem CID166639877
Molecular FormulaC20H26N4O10
Molecular Weight482.45 g/mol
Exact Mass482.16
IUPAC Name(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate
SMILESCOc1cc2c(NCCCCCO[N+](=O)[O-])ncnc2c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22N4O6.C4H4O4/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22;5-3(6)1-2-4(7)8/h9-10H,4-8H2,1-3H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYJLIYABULAXFC-WLHGVMLRSA-N
XLogP2.16
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentanoic acid
CID 19605807
N-benzyl-6,7,8-trimethoxyquinazolin-4-amine
CID 18796773
3-methoxy-N'-(6,7,8-trimethoxyquinazolin-4-yl)propanehydrazide
CID 110435791
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
N-[2-(1H-imidazol-5-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 18796736
N-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 11710213
6,7,8-trimethoxy-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 18796791
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 24767191
6,7,8-trimethoxy-N-[(4-methoxy-3-prop-2-enylphenyl)methyl]quinazolin-4-amine
CID 18796676
bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828144
N-[(3-fluoro-4-methoxyphenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 18796778
5-[(6-chloro-5-methoxypyrimidin-4-yl)amino]pentan-1-ol
CID 107318311

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate?
The IUPAC name of (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate (CID 166639877) is (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate?
The canonical SMILES for (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate is COc1cc2c(NCCCCCO[N+](=O)[O-])ncnc2c(OC)c1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate?
The InChIKey is HYJLIYABULAXFC-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H22N4O6.C4H4O4/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22;5-3(6)1-2-4(7)8/h9-10H,4-8H2,1-3H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate?
(E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate has a molecular weight of 482.45 g/mol, XLogP of 2.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate is sourced from PubChem (CID 166639877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).