1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C27H29N3O6 — CID 1138232

About 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1138232) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• PubChem CID: 1138232
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• SMILES: O=C(NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C27H29N3O6/c31-26-19(11-18-12-24-25(13-21(18)29-26)34-9-8-33-24)15-30(27(32)28-20-4-2-1-3-5-20)14-17-6-7-22-23(10-17)36-16-35-22/h6-7,10-13,20H,1-5,8-9,14-16H2,(H,28,32)(H,29,31)
• InChIKey: WNBWZQQIFRQTDQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1138232) is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is O=C(NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The InChIKey is WNBWZQQIFRQTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c31-26-19(11-18-12-24-25(13-21(18)29-26)34-9-8-33-24)15-30(27(32)28-20-4-2-1-3-5-20)14-17-6-7-22-23(10-17)36-16-35-22/h6-7,10-13,20H,1-5,8-9,14-16H2,(H,28,32)(H,29,31).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 491.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 1138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).