methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid

C21H26N2O6S — CID 171159777

IUPACmethyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
SMILESCCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)[C@@H]13.O=S(=O)(O)O
InChIInChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13-,19+,21?;/m0./s1
InChIKeyULBHCCBAHJWZET-WDRYUSTBSA-N
MW434.51 g/mol
LogP2.52
Rot. Bonds2

About methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid

methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid (PubChem CID 171159777) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid.

Molecular Properties

Compound Namemethyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
PubChem CID171159777
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
SMILESCCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)[C@@H]13.O=S(=O)(O)O
InChIInChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13-,19+,21?;/m0./s1
InChIKeyULBHCCBAHJWZET-WDRYUSTBSA-N
XLogP2.52
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid 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

17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid;methyl 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
CID 162226539
N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide
CID 59835682
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
methyl (1S,15S,17R)-17-[2-(trifluoromethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166867252
methyl 17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 20642900
methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
CID 139124759
17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde
CID 88916192
methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
CID 71768177
ethane;17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-formamido-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 162245237
methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 127034792

Frequently Asked Questions

What is the IUPAC name of methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid?
The IUPAC name of methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid (CID 171159777) is methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid.
What is the SMILES notation for methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid?
The canonical SMILES for methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid is CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)[C@@H]13.O=S(=O)(O)O.
What is the InChIKey of methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid?
The InChIKey is ULBHCCBAHJWZET-WDRYUSTBSA-N. The full InChI is InChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13-,19+,21?;/m0./s1.
What are the key properties of methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid?
methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid has a molecular weight of 434.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid is sourced from PubChem (CID 171159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).