tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate

C28H38N4O4 — CID 175661972

IUPACtert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate
SMILESCN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCOc2ccccc2-c2ccnc(c2)C1=O
InChIInChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-10-20(11-15-32)22-18-29-13-16-35-25-8-6-5-7-23(25)21-9-12-30-24(17-21)26(33)31(4)19-22/h5-9,12,17,20,22,29H,10-11,13-16,18-19H2,1-4H3
InChIKeyWGOZQBXMLHSKPH-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate

tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate (PubChem CID 175661972) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate
PubChem CID175661972
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate
SMILESCN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCOc2ccccc2-c2ccnc(c2)C1=O
InChIInChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-10-20(11-15-32)22-18-29-13-16-35-25-8-6-5-7-23(25)21-9-12-30-24(17-21)26(33)31(4)19-22/h5-9,12,17,20,22,29H,10-11,13-16,18-19H2,1-4H3
InChIKeyWGOZQBXMLHSKPH-UHFFFAOYSA-N
XLogP4.07
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate 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 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate (CID 175661972) is tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate is CN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCOc2ccccc2-c2ccnc(c2)C1=O.
What is the InChIKey of tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate?
The InChIKey is WGOZQBXMLHSKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)36-27(34)32-14-10-20(11-15-32)22-18-29-13-16-35-25-8-6-5-7-23(25)21-9-12-30-24(17-21)26(33)31(4)19-22/h5-9,12,17,20,22,29H,10-11,13-16,18-19H2,1-4H3.
What are the key properties of tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate?
tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175661972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).