1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea

C25H29N3O5 — CID 655609

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1
InChIInChI=1S/C25H29N3O5/c1-16-9-17(2)23-18(10-16)11-19(24(29)27-23)13-28(14-22-15-32-7-8-33-22)25(30)26-20-5-4-6-21(12-20)31-3/h4-6,9-12,22H,7-8,13-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyGICDZKSBCNHJTE-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.60
Rot. Bonds6

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea (PubChem CID 655609) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea
PubChem CID655609
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1
InChIInChI=1S/C25H29N3O5/c1-16-9-17(2)23-18(10-16)11-19(24(29)27-23)13-28(14-22-15-32-7-8-33-22)25(30)26-20-5-4-6-21(12-20)31-3/h4-6,9-12,22H,7-8,13-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyGICDZKSBCNHJTE-UHFFFAOYSA-N
XLogP3.60
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea (CID 655609) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea?
The InChIKey is GICDZKSBCNHJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16-9-17(2)23-18(10-16)11-19(24(29)27-23)13-28(14-22-15-32-7-8-33-22)25(30)26-20-5-4-6-21(12-20)31-3/h4-6,9-12,22H,7-8,13-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea has a molecular weight of 451.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 655609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).