1-cyclopropyl-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

C22H22N4O4 — CID 130330655

IUPAC1-cyclopropyl-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
SMILESO=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)NC4CC4)c3)ccnc2N1
InChIInChI=1S/C22H22N4O4/c27-16-5-3-12(30-17-7-8-23-20-13(17)4-6-18(28)25-20)9-14(16)19-15-10-22(15,19)26-21(29)24-11-1-2-11/h3,5,7-9,11,15,19,27H,1-2,4,6,10H2,(H,23,25,28)(H2,24,26,29)/t15-,19+,22-/m0/s1
InChIKeyUEPVKTQWHBHKAQ-LYLBAIIYSA-N
MW406.44 g/mol
LogP2.78
Rot. Bonds5

About 1-cyclopropyl-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-cyclopropyl-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 130330655) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-cyclopropyl-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 Name1-cyclopropyl-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 CID130330655
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-cyclopropyl-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
SMILESO=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)NC4CC4)c3)ccnc2N1
InChIInChI=1S/C22H22N4O4/c27-16-5-3-12(30-17-7-8-23-20-13(17)4-6-18(28)25-20)9-14(16)19-15-10-22(15,19)26-21(29)24-11-1-2-11/h3,5,7-9,11,15,19,27H,1-2,4,6,10H2,(H,23,25,28)(H2,24,26,29)/t15-,19+,22-/m0/s1
InChIKeyUEPVKTQWHBHKAQ-LYLBAIIYSA-N
XLogP2.78
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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-cyclopropyl-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 130330655) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)NC4CC4)c3)ccnc2N1.
What is the InChIKey of 1-cyclopropyl-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 UEPVKTQWHBHKAQ-LYLBAIIYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-16-5-3-12(30-17-7-8-23-20-13(17)4-6-18(28)25-20)9-14(16)19-15-10-22(15,19)26-21(29)24-11-1-2-11/h3,5,7-9,11,15,19,27H,1-2,4,6,10H2,(H,23,25,28)(H2,24,26,29)/t15-,19+,22-/m0/s1.
What are the key properties of 1-cyclopropyl-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-cyclopropyl-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 406.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-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 130330655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).