1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea

C26H30N4O4 — CID 1437586

About 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea (PubChem CID 1437586) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
• PubChem CID: 1437586
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
• SMILES: CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-2-29-10-6-9-21(29)17-30(26(32)27-20-7-4-3-5-8-20)16-19-13-18-14-23-24(34-12-11-33-23)15-22(18)28-25(19)31/h3-5,7-8,13-15,21H,2,6,9-12,16-17H2,1H3,(H,27,32)(H,28,31)/t21-/m0/s1
• InChIKey: YUYKXIJAZVFSIW-NRFANRHFSA-N
• XLogP: 3.82
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?

The IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea (CID 1437586) is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea.

What is the SMILES notation for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?

The canonical SMILES for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea is CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1.

What is the InChIKey of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?

The InChIKey is YUYKXIJAZVFSIW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-29-10-6-9-21(29)17-30(26(32)27-20-7-4-3-5-8-20)16-19-13-18-14-23-24(34-12-11-33-23)15-22(18)28-25(19)31/h3-5,7-8,13-15,21H,2,6,9-12,16-17H2,1H3,(H,27,32)(H,28,31)/t21-/m0/s1.

What are the key properties of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea has a molecular weight of 462.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea is sourced from PubChem (CID 1437586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).