N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C24H28N4O3 — CID 71588757

IUPACN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C4CC43)cc2)CC1
InChIInChI=1S/C24H28N4O3/c1-26-8-10-27(11-9-26)13-14-2-4-15(5-3-14)22(29)25-28-23(30)20-16-6-7-17(19-12-18(16)19)21(20)24(28)31/h2-7,16-21H,8-13H2,1H3,(H,25,29)/t16-,17+,18?,19?,20-,21+
InChIKeyYJGFTIBATHSFEF-AYWZVIBYSA-N
MW420.51 g/mol
LogP1.13
Rot. Bonds4

About N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71588757) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71588757
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C4CC43)cc2)CC1
InChIInChI=1S/C24H28N4O3/c1-26-8-10-27(11-9-26)13-14-2-4-15(5-3-14)22(29)25-28-23(30)20-16-6-7-17(19-12-18(16)19)21(20)24(28)31/h2-7,16-21H,8-13H2,1H3,(H,25,29)/t16-,17+,18?,19?,20-,21+
InChIKeyYJGFTIBATHSFEF-AYWZVIBYSA-N
XLogP1.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71588757) is N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)NN3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C4CC43)cc2)CC1.
What is the InChIKey of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YJGFTIBATHSFEF-AYWZVIBYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-26-8-10-27(11-9-26)13-14-2-4-15(5-3-14)22(29)25-28-23(30)20-16-6-7-17(19-12-18(16)19)21(20)24(28)31/h2-7,16-21H,8-13H2,1H3,(H,25,29)/t16-,17+,18?,19?,20-,21+.
What are the key properties of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 420.51 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71588757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).