N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide

C30H41N7OP+ — CID 155749883

IUPACN-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCC[N+]1=CC2=C1PC(NC(C)c1cc(NC(=O)Cc3cc(CN4CCN(C)CC4)c(C)cn3)ccc1C)C=N2
InChIInChI=1S/C30H40N7OP/c1-6-37-19-27-30(37)39-29(17-32-27)33-22(4)26-14-24(8-7-20(26)2)34-28(38)15-25-13-23(21(3)16-31-25)18-36-11-9-35(5)10-12-36/h7-8,13-14,16-17,19,22,29,33,39H,6,9-12,15,18H2,1-5H3/p+1
InChIKeyQOBVEVOTVMIBNE-UHFFFAOYSA-O
MW546.68 g/mol
LogP3.65
Rot. Bonds9

About N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide

N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide (PubChem CID 155749883) has the molecular formula C30H41N7OP+ and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide
PubChem CID155749883
Molecular FormulaC30H41N7OP+
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC NameN-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide
SMILESCC[N+]1=CC2=C1PC(NC(C)c1cc(NC(=O)Cc3cc(CN4CCN(C)CC4)c(C)cn3)ccc1C)C=N2
InChIInChI=1S/C30H40N7OP/c1-6-37-19-27-30(37)39-29(17-32-27)33-22(4)26-14-24(8-7-20(26)2)34-28(38)15-25-13-23(21(3)16-31-25)18-36-11-9-35(5)10-12-36/h7-8,13-14,16-17,19,22,29,33,39H,6,9-12,15,18H2,1-5H3/p+1
InChIKeyQOBVEVOTVMIBNE-UHFFFAOYSA-O
XLogP3.65
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

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
N-[3-[1-[[(5Z,6E)-5,6-di(butylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]-4-methylphenyl]-3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methylbenzamide
CID 155750379
[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914070
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 123453351
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 90485277
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-N-[3-[(1S)-1-[[(2E)-2-[[ethyl(methyl)amino]methylidene]-3-methyl-3H-pyridin-5-yl]amino]ethyl]-4-methylphenyl]acetamide
CID 155749763
potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 155750657
2-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]acetamide
CID 91095968
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide (CID 155749883) is N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide is CC[N+]1=CC2=C1PC(NC(C)c1cc(NC(=O)Cc3cc(CN4CCN(C)CC4)c(C)cn3)ccc1C)C=N2.
What is the InChIKey of N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
The InChIKey is QOBVEVOTVMIBNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N7OP/c1-6-37-19-27-30(37)39-29(17-32-27)33-22(4)26-14-24(8-7-20(26)2)34-28(38)15-25-13-23(21(3)16-31-25)18-36-11-9-35(5)10-12-36/h7-8,13-14,16-17,19,22,29,33,39H,6,9-12,15,18H2,1-5H3/p+1.
What are the key properties of N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide?
N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide has a molecular weight of 546.68 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(7-ethyl-2-aza-7-azonia-5-phosphabicyclo[4.2.0]octa-1(6),2,7-trien-4-yl)amino]ethyl]-4-methylphenyl]-2-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155749883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).