(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione

C26H29ClN2O3 — CID 140637197

IUPAC(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione
SMILESCN1C[C@@H](c2ccccc2)NC(=O)CC/C=C\C[C@@H](CC(=O)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClN2O3/c1-29-18-24(20-8-4-2-5-9-20)28-25(31)11-7-3-6-10-21(26(29)32)17-23(30)16-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,21,24H,7,10-11,16-18H2,1H3,(H,28,31)/b6-3-/t21-,24-/m0/s1
InChIKeyWGILQCGNEKSRIP-WSQHAGRXSA-N
MW452.98 g/mol
LogP4.51
Rot. Bonds5

About (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione

(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione (PubChem CID 140637197) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione
PubChem CID140637197
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione
SMILESCN1C[C@@H](c2ccccc2)NC(=O)CC/C=C\C[C@@H](CC(=O)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClN2O3/c1-29-18-24(20-8-4-2-5-9-20)28-25(31)11-7-3-6-10-21(26(29)32)17-23(30)16-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,21,24H,7,10-11,16-18H2,1H3,(H,28,31)/b6-3-/t21-,24-/m0/s1
InChIKeyWGILQCGNEKSRIP-WSQHAGRXSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione?
The IUPAC name of (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione (CID 140637197) is (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione?
The canonical SMILES for (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione is CN1C[C@@H](c2ccccc2)NC(=O)CC/C=C\C[C@@H](CC(=O)Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione?
The InChIKey is WGILQCGNEKSRIP-WSQHAGRXSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-29-18-24(20-8-4-2-5-9-20)28-25(31)11-7-3-6-10-21(26(29)32)17-23(30)16-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,21,24H,7,10-11,16-18H2,1H3,(H,28,31)/b6-3-/t21-,24-/m0/s1.
What are the key properties of (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione?
(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione has a molecular weight of 452.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 140637197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).