N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide

C25H29N4O2+ — CID 7376250

IUPACN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
SMILESCOc1ccc(/C=N\NC(=O)C[NH+]2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1
InChIInChI=1S/C25H28N4O2/c1-17-6-11-22-21(14-17)20-4-3-5-23-25(20)29(22)13-12-28(23)16-24(30)27-26-15-18-7-9-19(31-2)10-8-18/h6-11,14-15,23H,3-5,12-13,16H2,1-2H3,(H,27,30)/p+1/b26-15-/t23-/m0/s1
InChIKeyVPTIQEBJXAMJQM-VNAAUWNKSA-O
MW417.53 g/mol
LogP2.38
Rot. Bonds5

About N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide (PubChem CID 7376250) has the molecular formula C25H29N4O2+ and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
PubChem CID7376250
Molecular FormulaC25H29N4O2+
Molecular Weight417.53 g/mol
Exact Mass417.23
IUPAC NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
SMILESCOc1ccc(/C=N\NC(=O)C[NH+]2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1
InChIInChI=1S/C25H28N4O2/c1-17-6-11-22-21(14-17)20-4-3-5-23-25(20)29(22)13-12-28(23)16-24(30)27-26-15-18-7-9-19(31-2)10-8-18/h6-11,14-15,23H,3-5,12-13,16H2,1-2H3,(H,27,30)/p+1/b26-15-/t23-/m0/s1
InChIKeyVPTIQEBJXAMJQM-VNAAUWNKSA-O
XLogP2.38
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide with MolForge

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 135708350
2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25426113
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 7069242
2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
CID 7464016
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6556960
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide?
The IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide (CID 7376250) is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide is COc1ccc(/C=N\NC(=O)C[NH+]2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1.
What is the InChIKey of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide?
The InChIKey is VPTIQEBJXAMJQM-VNAAUWNKSA-O. The full InChI is InChI=1S/C25H28N4O2/c1-17-6-11-22-21(14-17)20-4-3-5-23-25(20)29(22)13-12-28(23)16-24(30)27-26-15-18-7-9-19(31-2)10-8-18/h6-11,14-15,23H,3-5,12-13,16H2,1-2H3,(H,27,30)/p+1/b26-15-/t23-/m0/s1.
What are the key properties of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide?
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide is sourced from PubChem (CID 7376250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).