1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea

C25H20Cl2N4O4 — CID 129192131

About 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea

1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea (PubChem CID 129192131) has the molecular formula C25H20Cl2N4O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
• PubChem CID: 129192131
• Molecular Formula: C25H20Cl2N4O4
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.09
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
• SMILES: O=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)ccnc2N1
• InChI: InChI=1S/C25H20Cl2N4O4/c26-17-4-1-12(9-18(17)27)29-24(34)31-25-11-16(25)22(25)15-10-13(2-5-19(15)32)35-20-7-8-28-23-14(20)3-6-21(33)30-23/h1-2,4-5,7-10,16,22,32H,3,6,11H2,(H,28,30,33)(H2,29,31,34)/t16-,22+,25-/m0/s1
• InChIKey: PHQUMQOSVSONEH-HKFAVZMWSA-N
• XLogP: 5.45
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea (CID 129192131) is 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea is O=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)ccnc2N1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?

The InChIKey is PHQUMQOSVSONEH-HKFAVZMWSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4/c26-17-4-1-12(9-18(17)27)29-24(34)31-25-11-16(25)22(25)15-10-13(2-5-19(15)32)35-20-7-8-28-23-14(20)3-6-21(33)30-23/h1-2,4-5,7-10,16,22,32H,3,6,11H2,(H,28,30,33)(H2,29,31,34)/t16-,22+,25-/m0/s1.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?

1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea has a molecular weight of 511.37 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea is sourced from PubChem (CID 129192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).