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

C30H32N6O4 — CID 90469402

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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 90469402) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90469402
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 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
• SMILES: CN1CCN(Cc2ccc(NC(=O)N[C@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2)CC1
• InChI: InChI=1S/C30H32N6O4/c1-35-12-14-36(15-13-35)17-18-2-4-19(5-3-18)32-30(38)34-27-26-22-16-20(6-8-23(22)40-28(26)27)39-24-10-11-31-29-21(24)7-9-25(37)33-29/h2-6,8,10-11,16,26-28H,7,9,12-15,17H2,1H3,(H,31,33,37)(H2,32,34,38)/t26-,27+,28-/m0/s1
• InChIKey: FKXPXSCYKNKENZ-IARZGTGTSA-N
• XLogP: 3.55
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 90469402) 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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(=O)N[C@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2)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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?

The InChIKey is FKXPXSCYKNKENZ-IARZGTGTSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-35-12-14-36(15-13-35)17-18-2-4-19(5-3-18)32-30(38)34-27-26-22-16-20(6-8-23(22)40-28(26)27)39-24-10-11-31-29-21(24)7-9-25(37)33-29/h2-6,8,10-11,16,26-28H,7,9,12-15,17H2,1H3,(H,31,33,37)(H2,32,34,38)/t26-,27+,28-/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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 540.62 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 90469402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).