(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione

C34H45ClN4O4 — CID 143168453

IUPAC(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
SMILESCC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(CCc2cccc(Cl)c2)NC(=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C34H45ClN4O4/c1-24(2)22-29-32(41)39-34(17-6-3-7-18-34)33(42)38-28(16-15-25-10-8-13-27(35)23-25)31(40)37-19-9-12-26-11-4-5-14-30(26)43-21-20-36-29/h4-5,8-14,23-24,28-29,36H,3,6-7,15-22H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)/b12-9+
InChIKeyIYNNZFFZAZENDK-FMIVXFBMSA-N
MW609.21 g/mol
LogP4.80
Rot. Bonds5

About (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione

(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione (PubChem CID 143168453) has the molecular formula C34H45ClN4O4 and a molecular weight of 609.21 g/mol. Its IUPAC name is (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione.

Molecular Properties

Compound Name(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
PubChem CID143168453
Molecular FormulaC34H45ClN4O4
Molecular Weight609.21 g/mol
Exact Mass608.31
IUPAC Name(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
SMILESCC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(CCc2cccc(Cl)c2)NC(=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C34H45ClN4O4/c1-24(2)22-29-32(41)39-34(17-6-3-7-18-34)33(42)38-28(16-15-25-10-8-13-27(35)23-25)31(40)37-19-9-12-26-11-4-5-14-30(26)43-21-20-36-29/h4-5,8-14,23-24,28-29,36H,3,6-7,15-22H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)/b12-9+
InChIKeyIYNNZFFZAZENDK-FMIVXFBMSA-N
XLogP4.80
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.21
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione?
The IUPAC name of (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione (CID 143168453) is (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione.
What is the SMILES notation for (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione?
The canonical SMILES for (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione is CC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(CCc2cccc(Cl)c2)NC(=O)C2(CCCCC2)NC1=O.
What is the InChIKey of (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione?
The InChIKey is IYNNZFFZAZENDK-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H45ClN4O4/c1-24(2)22-29-32(41)39-34(17-6-3-7-18-34)33(42)38-28(16-15-25-10-8-13-27(35)23-25)31(40)37-19-9-12-26-11-4-5-14-30(26)43-21-20-36-29/h4-5,8-14,23-24,28-29,36H,3,6-7,15-22H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)/b12-9+.
What are the key properties of (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione?
(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione has a molecular weight of 609.21 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione is sourced from PubChem (CID 143168453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).