tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate

C37H45N4O3+ — CID 137230078

IUPACtert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1CC(=O)OC(C)(C)C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2
InChIInChI=1S/C37H45N4O3/c1-11-40-28-19-30-26(17-24(28)13-14-36(40,7)8)33(34-38-15-16-39(34)22-32(42)44-35(4,5)6)27-18-25-23(3)21-37(9,10)41(12-2)29(25)20-31(27)43-30/h13-21H,11-12,22H2,1-10H3/q+1
InChIKeyXUGRIAKRDPXESB-UHFFFAOYSA-N
MW593.79 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate

tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate (PubChem CID 137230078) has the molecular formula C37H45N4O3+ and a molecular weight of 593.79 g/mol. Its IUPAC name is tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate
PubChem CID137230078
Molecular FormulaC37H45N4O3+
Molecular Weight593.79 g/mol
Exact Mass593.35
IUPAC Nametert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1CC(=O)OC(C)(C)C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2
InChIInChI=1S/C37H45N4O3/c1-11-40-28-19-30-26(17-24(28)13-14-36(40,7)8)33(34-38-15-16-39(34)22-32(42)44-35(4,5)6)27-18-25-23(3)21-37(9,10)41(12-2)29(25)20-31(27)43-30/h13-21H,11-12,22H2,1-10H3/q+1
InChIKeyXUGRIAKRDPXESB-UHFFFAOYSA-N
XLogP5.92
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate (CID 137230078) is tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1CC(=O)OC(C)(C)C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2.
What is the InChIKey of tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate?
The InChIKey is XUGRIAKRDPXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N4O3/c1-11-40-28-19-30-26(17-24(28)13-14-36(40,7)8)33(34-38-15-16-39(34)22-32(42)44-35(4,5)6)27-18-25-23(3)21-37(9,10)41(12-2)29(25)20-31(27)43-30/h13-21H,11-12,22H2,1-10H3/q+1.
What are the key properties of tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate?
tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate has a molecular weight of 593.79 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate is sourced from PubChem (CID 137230078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).