4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate

C53H76ClN7O12 — CID 91288378

IUPAC4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1N.CCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1[N+](=O)[O-].COc1cc2c(Cl)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C18H26N2O6.C18H28N2O4.C17H22ClN3O2/c1-3-25-18(21)14-12-16(24-2)17(13-15(14)20(22)23)26-11-7-10-19-8-5-4-6-9-19;1-3-23-18(21)14-12-16(22-2)17(13-15(14)19)24-11-7-10-20-8-5-4-6-9-20;1-22-15-10-13-14(19-12-20-17(13)18)11-16(15)23-9-5-8-21-6-3-2-4-7-21/h12-13H,3-11H2,1-2H3;12-13H,3-11,19H2,1-2H3;10-12H,2-9H2,1H3
InChIKeyUTMAQNHMDDOBKZ-UHFFFAOYSA-N
MW1038.68 g/mol
LogP9.29
Rot. Bonds23

About 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate

4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate (PubChem CID 91288378) has the molecular formula C53H76ClN7O12 and a molecular weight of 1038.68 g/mol. Its IUPAC name is 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate.

Molecular Properties

Compound Name4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate
PubChem CID91288378
Molecular FormulaC53H76ClN7O12
Molecular Weight1038.68 g/mol
Exact Mass1037.52
IUPAC Name4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1N.CCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1[N+](=O)[O-].COc1cc2c(Cl)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C18H26N2O6.C18H28N2O4.C17H22ClN3O2/c1-3-25-18(21)14-12-16(24-2)17(13-15(14)20(22)23)26-11-7-10-19-8-5-4-6-9-19;1-3-23-18(21)14-12-16(22-2)17(13-15(14)19)24-11-7-10-20-8-5-4-6-9-20;1-22-15-10-13-14(19-12-20-17(13)18)11-16(15)23-9-5-8-21-6-3-2-4-7-21/h12-13H,3-11H2,1-2H3;12-13H,3-11,19H2,1-2H3;10-12H,2-9H2,1H3
InChIKeyUTMAQNHMDDOBKZ-UHFFFAOYSA-N
XLogP9.29
TPSA212.64 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.68
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate?
The IUPAC name of 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate (CID 91288378) is 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate.
What is the SMILES notation for 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate?
The canonical SMILES for 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate is CCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1N.CCOC(=O)c1cc(OC)c(OCCCN2CCCCC2)cc1[N+](=O)[O-].COc1cc2c(Cl)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate?
The InChIKey is UTMAQNHMDDOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6.C18H28N2O4.C17H22ClN3O2/c1-3-25-18(21)14-12-16(24-2)17(13-15(14)20(22)23)26-11-7-10-19-8-5-4-6-9-19;1-3-23-18(21)14-12-16(22-2)17(13-15(14)19)24-11-7-10-20-8-5-4-6-9-20;1-22-15-10-13-14(19-12-20-17(13)18)11-16(15)23-9-5-8-21-6-3-2-4-7-21/h12-13H,3-11H2,1-2H3;12-13H,3-11,19H2,1-2H3;10-12H,2-9H2,1H3.
What are the key properties of 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate?
4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate has a molecular weight of 1038.68 g/mol, XLogP of 9.29, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline;ethyl 2-amino-5-methoxy-4-(3-piperidin-1-ylpropoxy)benzoate;ethyl 5-methoxy-2-nitro-4-(3-piperidin-1-ylpropoxy)benzoate is sourced from PubChem (CID 91288378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).