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

C24H26N4O2 — CID 135708350

IUPACN-[(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
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C/c2ccc(O)cc2)[C@@H]3CCC1
InChIInChI=1S/C24H26N4O2/c1-16-5-10-21-20(13-16)19-3-2-4-22-24(19)28(21)12-11-27(22)15-23(30)26-25-14-17-6-8-18(29)9-7-17/h5-10,13-14,22,29H,2-4,11-12,15H2,1H3,(H,26,30)/b25-14+/t22-/m1/s1
InChIKeySHQCJTGCYLLFFF-FDCKDHBTSA-N
MW402.50 g/mol
LogP3.50
Rot. Bonds4

About 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

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 (PubChem CID 135708350) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135708350
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-[(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
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C/c2ccc(O)cc2)[C@@H]3CCC1
InChIInChI=1S/C24H26N4O2/c1-16-5-10-21-20(13-16)19-3-2-4-22-24(19)28(21)12-11-27(22)15-23(30)26-25-14-17-6-8-18(29)9-7-17/h5-10,13-14,22,29H,2-4,11-12,15H2,1H3,(H,26,30)/b25-14+/t22-/m1/s1
InChIKeySHQCJTGCYLLFFF-FDCKDHBTSA-N
XLogP3.50
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
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
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
CID 2840523
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848
2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 41068426
1-(azepan-1-yl)-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol
CID 3107869
ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate
CID 2044850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C/c2ccc(O)cc2)[C@@H]3CCC1.
What is the InChIKey of 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?
The InChIKey is SHQCJTGCYLLFFF-FDCKDHBTSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-5-10-21-20(13-16)19-3-2-4-22-24(19)28(21)12-11-27(22)15-23(30)26-25-14-17-6-8-18(29)9-7-17/h5-10,13-14,22,29H,2-4,11-12,15H2,1H3,(H,26,30)/b25-14+/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135708350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).