1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea

C27H27N5O4 — CID 90468999

IUPAC1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea
SMILESCN(C)Cc1ccc(NC(=O)N[C@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1
InChIInChI=1S/C27H27N5O4/c1-32(2)14-15-3-5-16(6-4-15)29-27(34)31-24-23-19-13-17(7-9-20(19)36-25(23)24)35-21-11-12-28-26-18(21)8-10-22(33)30-26/h3-7,9,11-13,23-25H,8,10,14H2,1-2H3,(H,28,30,33)(H2,29,31,34)/t23-,24+,25-/m0/s1
InChIKeyRZQWLDSXDWKIOE-GVAUOCQISA-N
MW485.54 g/mol
LogP3.87
Rot. Bonds6

About 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea

1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea (PubChem CID 90468999) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea
PubChem CID90468999
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea
SMILESCN(C)Cc1ccc(NC(=O)N[C@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1
InChIInChI=1S/C27H27N5O4/c1-32(2)14-15-3-5-16(6-4-15)29-27(34)31-24-23-19-13-17(7-9-20(19)36-25(23)24)35-21-11-12-28-26-18(21)8-10-22(33)30-26/h3-7,9,11-13,23-25H,8,10,14H2,1-2H3,(H,28,30,33)(H2,29,31,34)/t23-,24+,25-/m0/s1
InChIKeyRZQWLDSXDWKIOE-GVAUOCQISA-N
XLogP3.87
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea with MolForge

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Related Compounds

1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 90469402
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,4-dimethoxyphenyl)urea
CID 90468703
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90468926
1-(2-methoxy-4-pyridinyl)-3-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]urea
CID 123599621
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,5-difluorophenyl)urea
CID 90468845
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123670048
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)urea
CID 90469003
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,3,5-trifluorophenyl)urea
CID 123412489
1-[(1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 135161589
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 90469334
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
ethyl (1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140919947

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea?
The IUPAC name of 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea (CID 90468999) is 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea?
The canonical SMILES for 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea is CN(C)Cc1ccc(NC(=O)N[C@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1.
What is the InChIKey of 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea?
The InChIKey is RZQWLDSXDWKIOE-GVAUOCQISA-N. The full InChI is InChI=1S/C27H27N5O4/c1-32(2)14-15-3-5-16(6-4-15)29-27(34)31-24-23-19-13-17(7-9-20(19)36-25(23)24)35-21-11-12-28-26-18(21)8-10-22(33)30-26/h3-7,9,11-13,23-25H,8,10,14H2,1-2H3,(H,28,30,33)(H2,29,31,34)/t23-,24+,25-/m0/s1.
What are the key properties of 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea?
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea has a molecular weight of 485.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea is sourced from PubChem (CID 90468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).