1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C25H29N3O6 — CID 3194871

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)CC2CCCO2)cc1
InChIInChI=1S/C25H29N3O6/c1-31-19-8-6-18(7-9-19)26-25(30)28(15-20-5-4-10-34-20)14-17-11-16-12-22(32-2)23(33-3)13-21(16)27-24(17)29/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeySUKXMTASGWPVDW-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.77
Rot. Bonds8

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 3194871) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID3194871
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)CC2CCCO2)cc1
InChIInChI=1S/C25H29N3O6/c1-31-19-8-6-18(7-9-19)26-25(30)28(15-20-5-4-10-34-20)14-17-11-16-12-22(32-2)23(33-3)13-21(16)27-24(17)29/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeySUKXMTASGWPVDW-UHFFFAOYSA-N
XLogP3.77
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 3194871) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)CC2CCCO2)cc1.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is SUKXMTASGWPVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-31-19-8-6-18(7-9-19)26-25(30)28(15-20-5-4-10-34-20)14-17-11-16-12-22(32-2)23(33-3)13-21(16)27-24(17)29/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 467.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3194871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).