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

C23H26N4O4 — CID 129191956

IUPAC1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea
SMILESC=C(/C(O)=C\C=C(/C)Oc1ccnc2c1CCC(=O)N2)[C@@H]1[C@@H]2C[C@@]12NC(=O)NC1CC1
InChIInChI=1S/C23H26N4O4/c1-12(31-18-9-10-24-21-15(18)6-8-19(29)26-21)3-7-17(28)13(2)20-16-11-23(16,20)27-22(30)25-14-4-5-14/h3,7,9-10,14,16,20,28H,2,4-6,8,11H2,1H3,(H,24,26,29)(H2,25,27,30)/b12-3+,17-7+/t16-,20+,23-/m0/s1
InChIKeyYVCQXOIBYHFXMK-URRSHLLESA-N
MW422.49 g/mol
LogP3.10
Rot. Bonds7

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

1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea (PubChem CID 129191956) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea
PubChem CID129191956
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea
SMILESC=C(/C(O)=C\C=C(/C)Oc1ccnc2c1CCC(=O)N2)[C@@H]1[C@@H]2C[C@@]12NC(=O)NC1CC1
InChIInChI=1S/C23H26N4O4/c1-12(31-18-9-10-24-21-15(18)6-8-19(29)26-21)3-7-17(28)13(2)20-16-11-23(16,20)27-22(30)25-14-4-5-14/h3,7,9-10,14,16,20,28H,2,4-6,8,11H2,1H3,(H,24,26,29)(H2,25,27,30)/b12-3+,17-7+/t16-,20+,23-/m0/s1
InChIKeyYVCQXOIBYHFXMK-URRSHLLESA-N
XLogP3.10
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea with MolForge

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Related Compounds

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
1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea
CID 129191889
1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 130330696
1-(4-chloro-2-pyridinyl)-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 129192111
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
N-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 58055673
5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 129192112
1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 134350067
5-iodo-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 135395291
3-(dimethylamino)-5-methyl-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide;methane
CID 160503317
3-cyclohexyl-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 70861307
ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate
CID 129189492

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea (CID 129191956) is 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea is C=C(/C(O)=C\C=C(/C)Oc1ccnc2c1CCC(=O)N2)[C@@H]1[C@@H]2C[C@@]12NC(=O)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea?
The InChIKey is YVCQXOIBYHFXMK-URRSHLLESA-N. The full InChI is InChI=1S/C23H26N4O4/c1-12(31-18-9-10-24-21-15(18)6-8-19(29)26-21)3-7-17(28)13(2)20-16-11-23(16,20)27-22(30)25-14-4-5-14/h3,7,9-10,14,16,20,28H,2,4-6,8,11H2,1H3,(H,24,26,29)(H2,25,27,30)/b12-3+,17-7+/t16-,20+,23-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea?
1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea has a molecular weight of 422.49 g/mol, XLogP of 3.10, 7 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-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea is sourced from PubChem (CID 129191956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).