1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

C26H32N4O5 — CID 648310

IUPAC1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC
InChIInChI=1S/C26H32N4O5/c1-4-29(5-2)11-8-12-30(26(32)28-20-9-6-7-10-22(20)33-3)16-19-13-18-14-23-24(35-17-34-23)15-21(18)27-25(19)31/h6-7,9-10,13-15H,4-5,8,11-12,16-17H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyXTQIGSRWVUVVCN-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.03
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 648310) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
PubChem CID648310
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC
InChIInChI=1S/C26H32N4O5/c1-4-29(5-2)11-8-12-30(26(32)28-20-9-6-7-10-22(20)33-3)16-19-13-18-14-23-24(35-17-34-23)15-21(18)27-25(19)31/h6-7,9-10,13-15H,4-5,8,11-12,16-17H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyXTQIGSRWVUVVCN-UHFFFAOYSA-N
XLogP4.03
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 648310) is 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The InChIKey is XTQIGSRWVUVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-4-29(5-2)11-8-12-30(26(32)28-20-9-6-7-10-22(20)33-3)16-19-13-18-14-23-24(35-17-34-23)15-21(18)27-25(19)31/h6-7,9-10,13-15H,4-5,8,11-12,16-17H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 480.57 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).