ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

C30H38N4O4S — CID 71559793

IUPACethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc([N+](=O)[O-])cc2)nc14
InChIInChI=1S/C30H38N4O4S/c1-5-38-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-33(32-24)26(39)31-19-7-9-20(10-8-19)34(36)37/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,31,39)/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyNODLMDILADAZFV-AWXAYHHUSA-N
MW550.73 g/mol
LogP6.52
Rot. Bonds4

About ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (PubChem CID 71559793) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
PubChem CID71559793
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc([N+](=O)[O-])cc2)nc14
InChIInChI=1S/C30H38N4O4S/c1-5-38-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-33(32-24)26(39)31-19-7-9-20(10-8-19)34(36)37/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,31,39)/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyNODLMDILADAZFV-AWXAYHHUSA-N
XLogP6.52
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate 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

ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559556
ethyl (1S,4S,5R,9S,10S,13S)-15-(3,4-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
CID 71741039
ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71740919
ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71739933
ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590790
ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 91936818
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
3-amino-N-(4-nitrophenyl)pyrazole-1-carbothioamide
CID 146507002
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (CID 71559793) is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc([N+](=O)[O-])cc2)nc14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The InChIKey is NODLMDILADAZFV-AWXAYHHUSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-5-38-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-33(32-24)26(39)31-19-7-9-20(10-8-19)34(36)37/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,31,39)/t22-,23-,27-,28+,29+,30+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate has a molecular weight of 550.73 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(4-nitrophenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is sourced from PubChem (CID 71559793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).