tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate

C27H42N4O5 — CID 175661022

IUPACtert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
SMILESCN1CCCNCCCOc2ccccc2C(=O)NC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1=O
InChIInChI=1S/C27H42N4O5/c1-27(2,3)36-26(34)31-16-11-20(12-17-31)22-19-24(32)30(4)15-7-13-28-14-8-18-35-23-10-6-5-9-21(23)25(33)29-22/h5-6,9-10,20,22,28H,7-8,11-19H2,1-4H3,(H,29,33)
InChIKeyVXVCUVWGBXZZDC-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate

tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate (PubChem CID 175661022) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
PubChem CID175661022
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Nametert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
SMILESCN1CCCNCCCOc2ccccc2C(=O)NC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1=O
InChIInChI=1S/C27H42N4O5/c1-27(2,3)36-26(34)31-16-11-20(12-17-31)22-19-24(32)30(4)15-7-13-28-14-8-18-35-23-10-6-5-9-21(23)25(33)29-22/h5-6,9-10,20,22,28H,7-8,11-19H2,1-4H3,(H,29,33)
InChIKeyVXVCUVWGBXZZDC-UHFFFAOYSA-N
XLogP3.04
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate (CID 175661022) is tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate is CN1CCCNCCCOc2ccccc2C(=O)NC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1=O.
What is the InChIKey of tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate?
The InChIKey is VXVCUVWGBXZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-27(2,3)36-26(34)31-16-11-20(12-17-31)22-19-24(32)30(4)15-7-13-28-14-8-18-35-23-10-6-5-9-21(23)25(33)29-22/h5-6,9-10,20,22,28H,7-8,11-19H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate?
tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175661022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).