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

C22H23N5O4 — CID 6556960

IUPAC2-[(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
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[C@H]3CCC1
InChIInChI=1S/C22H23N5O4/c1-14-5-7-18-17(11-14)16-3-2-4-19-22(16)26(18)10-9-25(19)13-20(28)24-23-12-15-6-8-21(31-15)27(29)30/h5-8,11-12,19H,2-4,9-10,13H2,1H3,(H,24,28)/b23-12-/t19-/m0/s1
InChIKeyKEEPGHZIENGBLU-OLRBPVQESA-N
MW421.46 g/mol
LogP3.29
Rot. Bonds5

About 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

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 (PubChem CID 6556960) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6556960
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[(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
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[C@H]3CCC1
InChIInChI=1S/C22H23N5O4/c1-14-5-7-18-17(11-14)16-3-2-4-19-22(16)26(18)10-9-25(19)13-20(28)24-23-12-15-6-8-21(31-15)27(29)30/h5-8,11-12,19H,2-4,9-10,13H2,1H3,(H,24,28)/b23-12-/t19-/m0/s1
InChIKeyKEEPGHZIENGBLU-OLRBPVQESA-N
XLogP3.29
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
CID 3289301
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867884
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
14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)c1c3n2CCN(CC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[C@H]3CCC1.
What is the InChIKey of 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?
The InChIKey is KEEPGHZIENGBLU-OLRBPVQESA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14-5-7-18-17(11-14)16-3-2-4-19-22(16)26(18)10-9-25(19)13-20(28)24-23-12-15-6-8-21(31-15)27(29)30/h5-8,11-12,19H,2-4,9-10,13H2,1H3,(H,24,28)/b23-12-/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6556960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).