N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide

C26H26N4O3S — CID 87086517

IUPACN-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
SMILESCN1c2ccccc2[C@H]2C[C@H](NC(=O)CC3=CC=CCC3=S)CCN2c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C26H26N4O3S/c1-28-21-8-4-3-7-20(21)23-15-18(27-26(31)14-17-6-2-5-9-25(17)34)12-13-29(23)22-11-10-19(30(32)33)16-24(22)28/h2-8,10-11,16,18,23H,9,12-15H2,1H3,(H,27,31)/t18-,23-/m1/s1
InChIKeyIAVAIJAWCRJIOI-WZONZLPQSA-N
MW474.59 g/mol
LogP5.15
Rot. Bonds4

About N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide

N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 87086517) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
PubChem CID87086517
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
SMILESCN1c2ccccc2[C@H]2C[C@H](NC(=O)CC3=CC=CCC3=S)CCN2c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C26H26N4O3S/c1-28-21-8-4-3-7-20(21)23-15-18(27-26(31)14-17-6-2-5-9-25(17)34)12-13-29(23)22-11-10-19(30(32)33)16-24(22)28/h2-8,10-11,16,18,23H,9,12-15H2,1H3,(H,27,31)/t18-,23-/m1/s1
InChIKeyIAVAIJAWCRJIOI-WZONZLPQSA-N
XLogP5.15
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)furan-3-carboxamide
CID 66639673
2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
CID 87086461
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
CID 87086602
(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527082
3-nitro-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39146873
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 108556047
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
N-[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-2-phenylacetamide
CID 71176016

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide (CID 87086517) is N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide is CN1c2ccccc2[C@H]2C[C@H](NC(=O)CC3=CC=CCC3=S)CCN2c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is IAVAIJAWCRJIOI-WZONZLPQSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-28-21-8-4-3-7-20(21)23-15-18(27-26(31)14-17-6-2-5-9-25(17)34)12-13-29(23)22-11-10-19(30(32)33)16-24(22)28/h2-8,10-11,16,18,23H,9,12-15H2,1H3,(H,27,31)/t18-,23-/m1/s1.
What are the key properties of N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide?
N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 87086517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).