3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide

C31H30ClN5O4 — CID 123420866

About 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide

3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide (PubChem CID 123420866) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide
• PubChem CID: 123420866
• Molecular Formula: C31H30ClN5O4
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.20
• IUPAC Name: 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)N/C=C3\C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2Cl)CC1
• InChI: InChI=1S/C31H30ClN5O4/c1-36-10-12-37(13-11-36)17-19-3-2-18(14-24(19)32)31(39)34-16-23-28-22-15-20(4-6-25(22)41-29(23)28)40-26-8-9-33-30-21(26)5-7-27(38)35-30/h2-4,6,8-9,14-16,28-29H,5,7,10-13,17H2,1H3,(H,34,39)(H,33,35,38)/b23-16-
• InChIKey: VWJBWWYADLRPLY-KQWNVCNZSA-N
• XLogP: 4.33
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide?

The IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide (CID 123420866) is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide.

What is the SMILES notation for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide?

The canonical SMILES for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide is CN1CCN(Cc2ccc(C(=O)N/C=C3\C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2Cl)CC1.

What is the InChIKey of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide?

The InChIKey is VWJBWWYADLRPLY-KQWNVCNZSA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-36-10-12-37(13-11-36)17-19-3-2-18(14-24(19)32)31(39)34-16-23-28-22-15-20(4-6-25(22)41-29(23)28)40-26-8-9-33-30-21(26)5-7-27(38)35-30/h2-4,6,8-9,14-16,28-29H,5,7,10-13,17H2,1H3,(H,34,39)(H,33,35,38)/b23-16-.

What are the key properties of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide?

3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide has a molecular weight of 572.07 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide is sourced from PubChem (CID 123420866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).