methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate

C33H46N4O6 — CID 110074506

IUPACmethyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)CC1
InChIInChI=1S/C33H46N4O6/c1-42-31(40)25-10-17-37(18-11-25)29(38)23-36-16-12-27-26(22-36)9-5-6-13-33(14-19-43-20-15-33)32(41)35-28(30(39)34-27)21-24-7-3-2-4-8-24/h2-8,25-28H,9-23H2,1H3,(H,34,39)(H,35,41)/b6-5+/t26-,27+,28-/m1/s1
InChIKeyICRHAHLGMFFRNP-XVIRUUMYSA-N
MW594.75 g/mol
LogP2.08
Rot. Bonds5

About methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate (PubChem CID 110074506) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate
PubChem CID110074506
Molecular FormulaC33H46N4O6
Molecular Weight594.75 g/mol
Exact Mass594.34
IUPAC Namemethyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)CC1
InChIInChI=1S/C33H46N4O6/c1-42-31(40)25-10-17-37(18-11-25)29(38)23-36-16-12-27-26(22-36)9-5-6-13-33(14-19-43-20-15-33)32(41)35-28(30(39)34-27)21-24-7-3-2-4-8-24/h2-8,25-28H,9-23H2,1H3,(H,34,39)(H,35,41)/b6-5+/t26-,27+,28-/m1/s1
InChIKeyICRHAHLGMFFRNP-XVIRUUMYSA-N
XLogP2.08
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-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 methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate (CID 110074506) is methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)CC1.
What is the InChIKey of methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is ICRHAHLGMFFRNP-XVIRUUMYSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-42-31(40)25-10-17-37(18-11-25)29(38)23-36-16-12-27-26(22-36)9-5-6-13-33(14-19-43-20-15-33)32(41)35-28(30(39)34-27)21-24-7-3-2-4-8-24/h2-8,25-28H,9-23H2,1H3,(H,34,39)(H,35,41)/b6-5+/t26-,27+,28-/m1/s1.
What are the key properties of methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 594.75 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 110074506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).