1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea

C34H33N5O6 — CID 146403775

IUPAC1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C34H33N5O6/c40-34(38-27-8-3-6-23-5-1-2-7-26(23)27)37-24-9-11-25(12-10-24)45-33-30-28(35-22-36-33)21-29(31-32(30)44-20-19-43-31)42-16-4-13-39-14-17-41-18-15-39/h1-3,5-12,21-22H,4,13-20H2,(H2,37,38,40)
InChIKeyJZUPVKHVCSJBMD-UHFFFAOYSA-N
MW607.67 g/mol
LogP6.09
Rot. Bonds9

About 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea

1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea (PubChem CID 146403775) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea
PubChem CID146403775
Molecular FormulaC34H33N5O6
Molecular Weight607.67 g/mol
Exact Mass607.24
IUPAC Name1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C34H33N5O6/c40-34(38-27-8-3-6-23-5-1-2-7-26(23)27)37-24-9-11-25(12-10-24)45-33-30-28(35-22-36-33)21-29(31-32(30)44-20-19-43-31)42-16-4-13-39-14-17-41-18-15-39/h1-3,5-12,21-22H,4,13-20H2,(H2,37,38,40)
InChIKeyJZUPVKHVCSJBMD-UHFFFAOYSA-N
XLogP6.09
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea (CID 146403775) is 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea is O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea?
The InChIKey is JZUPVKHVCSJBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6/c40-34(38-27-8-3-6-23-5-1-2-7-26(23)27)37-24-9-11-25(12-10-24)45-33-30-28(35-22-36-33)21-29(31-32(30)44-20-19-43-31)42-16-4-13-39-14-17-41-18-15-39/h1-3,5-12,21-22H,4,13-20H2,(H2,37,38,40).
What are the key properties of 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea?
1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea has a molecular weight of 607.67 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 146403775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).