3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

C26H30N4O5 — CID 648406

IUPAC3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C26H30N4O5/c1-18-3-5-21(6-4-18)27-26(32)30(8-2-7-29-9-11-33-12-10-29)16-20-13-19-14-23-24(35-17-34-23)15-22(19)28-25(20)31/h3-6,13-15H,2,7-12,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyQDBAKWVEGBGKTA-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.32
Rot. Bonds7

About 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 648406) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
PubChem CID648406
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C26H30N4O5/c1-18-3-5-21(6-4-18)27-26(32)30(8-2-7-29-9-11-33-12-10-29)16-20-13-19-14-23-24(35-17-34-23)15-22(19)28-25(20)31/h3-6,13-15H,2,7-12,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyQDBAKWVEGBGKTA-UHFFFAOYSA-N
XLogP3.32
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The IUPAC name of 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 648406) is 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.
What is the SMILES notation for 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The canonical SMILES for 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The InChIKey is QDBAKWVEGBGKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-18-3-5-21(6-4-18)27-26(32)30(8-2-7-29-9-11-33-12-10-29)16-20-13-19-14-23-24(35-17-34-23)15-22(19)28-25(20)31/h3-6,13-15H,2,7-12,16-17H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 478.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).