3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H34ClFN7O+ — CID 155750012

IUPAC3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cc(NC(=O)c4cc(F)c(CN5CCN(C)CC5)c(Cl)c4)ccc3C)nc21
InChIInChI=1S/C29H33ClFN7O/c1-5-38-17-26-28(38)35-27(15-32-26)33-19(3)22-14-21(7-6-18(22)2)34-29(39)20-12-24(30)23(25(31)13-20)16-37-10-8-36(4)9-11-37/h6-7,12-15,17,19H,5,8-11,16H2,1-4H3,(H,34,39)/p+1
InChIKeyGNQGXNZPCNPDGI-UHFFFAOYSA-O
MW551.09 g/mol
LogP4.85
Rot. Bonds8

About 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 155750012) has the molecular formula C29H34ClFN7O+ and a molecular weight of 551.09 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID155750012
Molecular FormulaC29H34ClFN7O+
Molecular Weight551.09 g/mol
Exact Mass550.25
IUPAC Name3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cc(NC(=O)c4cc(F)c(CN5CCN(C)CC5)c(Cl)c4)ccc3C)nc21
InChIInChI=1S/C29H33ClFN7O/c1-5-38-17-26-28(38)35-27(15-32-26)33-19(3)22-14-21(7-6-18(22)2)34-29(39)20-12-24(30)23(25(31)13-20)16-37-10-8-36(4)9-11-37/h6-7,12-15,17,19H,5,8-11,16H2,1-4H3,(H,34,39)/p+1
InChIKeyGNQGXNZPCNPDGI-UHFFFAOYSA-O
XLogP4.85
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 155750012) is 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CC[N+]1=Cc2ncc(NC(C)c3cc(NC(=O)c4cc(F)c(CN5CCN(C)CC5)c(Cl)c4)ccc3C)nc21.
What is the InChIKey of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is GNQGXNZPCNPDGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33ClFN7O/c1-5-38-17-26-28(38)35-27(15-32-26)33-19(3)22-14-21(7-6-18(22)2)34-29(39)20-12-24(30)23(25(31)13-20)16-37-10-8-36(4)9-11-37/h6-7,12-15,17,19H,5,8-11,16H2,1-4H3,(H,34,39)/p+1.
What are the key properties of 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 551.09 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 155750012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).