1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea

C51H62N12O12 — CID 159333874

IUPAC1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NCCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C26H32N6O6.C25H30N6O6/c1-36-23-15-19-21(16-24(23)37-2)28-17-29-25(19)38-18-8-9-20(22(14-18)32(34)35)30-26(33)27-10-4-7-13-31-11-5-3-6-12-31;1-35-22-14-18-20(15-23(22)36-2)27-16-28-24(18)37-17-7-8-19(21(13-17)31(33)34)29-25(32)26-9-6-12-30-10-4-3-5-11-30/h8-9,14-17H,3-7,10-13H2,1-2H3,(H2,27,30,33);7-8,13-16H,3-6,9-12H2,1-2H3,(H2,26,29,32)
InChIKeyLFGYYZMGTJYIAE-UHFFFAOYSA-N
MW1035.13 g/mol
LogP9.08
Rot. Bonds21

About 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 159333874) has the molecular formula C51H62N12O12 and a molecular weight of 1035.13 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
PubChem CID159333874
Molecular FormulaC51H62N12O12
Molecular Weight1035.13 g/mol
Exact Mass1034.46
IUPAC Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NCCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C26H32N6O6.C25H30N6O6/c1-36-23-15-19-21(16-24(23)37-2)28-17-29-25(19)38-18-8-9-20(22(14-18)32(34)35)30-26(33)27-10-4-7-13-31-11-5-3-6-12-31;1-35-22-14-18-20(15-23(22)36-2)27-16-28-24(18)37-17-7-8-19(21(13-17)31(33)34)29-25(32)26-9-6-12-30-10-4-3-5-11-30/h8-9,14-17H,3-7,10-13H2,1-2H3,(H2,27,30,33);7-8,13-16H,3-6,9-12H2,1-2H3,(H2,26,29,32)
InChIKeyLFGYYZMGTJYIAE-UHFFFAOYSA-N
XLogP9.08
TPSA281.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.13
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea (CID 159333874) is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea is COc1cc2ncnc(Oc3ccc(NC(=O)NCCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is LFGYYZMGTJYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6.C25H30N6O6/c1-36-23-15-19-21(16-24(23)37-2)28-17-29-25(19)38-18-8-9-20(22(14-18)32(34)35)30-26(33)27-10-4-7-13-31-11-5-3-6-12-31;1-35-22-14-18-20(15-23(22)36-2)27-16-28-24(18)37-17-7-8-19(21(13-17)31(33)34)29-25(32)26-9-6-12-30-10-4-3-5-11-30/h8-9,14-17H,3-7,10-13H2,1-2H3,(H2,27,30,33);7-8,13-16H,3-6,9-12H2,1-2H3,(H2,26,29,32).
What are the key properties of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 1035.13 g/mol, XLogP of 9.08, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(4-piperidin-1-ylbutyl)urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 159333874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).