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

C26H29N3O5 — CID 654836

IUPAC3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H29N3O5/c1-32-21-9-7-17(8-10-21)14-29(26(31)27-20-5-3-2-4-6-20)15-19-11-18-12-23-24(34-16-33-23)13-22(18)28-25(19)30/h7-13,20H,2-6,14-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyUGXYZNUIEZAQAM-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.31
Rot. Bonds6

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

3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 654836) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
PubChem CID654836
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H29N3O5/c1-32-21-9-7-17(8-10-21)14-29(26(31)27-20-5-3-2-4-6-20)15-19-11-18-12-23-24(34-16-33-23)13-22(18)28-25(19)30/h7-13,20H,2-6,14-16H2,1H3,(H,27,31)(H,28,30)
InChIKeyUGXYZNUIEZAQAM-UHFFFAOYSA-N
XLogP4.31
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The IUPAC name of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 654836) is 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The canonical SMILES for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The InChIKey is UGXYZNUIEZAQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-32-21-9-7-17(8-10-21)14-29(26(31)27-20-5-3-2-4-6-20)15-19-11-18-12-23-24(34-16-33-23)13-22(18)28-25(19)30/h7-13,20H,2-6,14-16H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 463.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 654836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).