(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione

C24H26N2O4 — CID 71760565

IUPAC(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESC[C@@H]1C/C=C\C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](c2ccccc2)CC(=O)N1
InChIInChI=1S/C24H26N2O4/c1-16-7-5-6-10-20(18-11-12-21-22(13-18)30-15-29-21)26-24(28)19(14-23(27)25-16)17-8-3-2-4-9-17/h2-6,8-9,11-13,16,19-20H,7,10,14-15H2,1H3,(H,25,27)(H,26,28)/b6-5-/t16-,19-,20+/m1/s1
InChIKeyHVIIOAJZRGDWQM-CHWHLMNKSA-N
MW406.48 g/mol
LogP3.60
Rot. Bonds2

About (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione

(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione (PubChem CID 71760565) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione.

Molecular Properties

Compound Name(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione
PubChem CID71760565
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESC[C@@H]1C/C=C\C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](c2ccccc2)CC(=O)N1
InChIInChI=1S/C24H26N2O4/c1-16-7-5-6-10-20(18-11-12-21-22(13-18)30-15-29-21)26-24(28)19(14-23(27)25-16)17-8-3-2-4-9-17/h2-6,8-9,11-13,16,19-20H,7,10,14-15H2,1H3,(H,25,27)(H,26,28)/b6-5-/t16-,19-,20+/m1/s1
InChIKeyHVIIOAJZRGDWQM-CHWHLMNKSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The IUPAC name of (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione (CID 71760565) is (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione.
What is the SMILES notation for (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The canonical SMILES for (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione is C[C@@H]1C/C=C\C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](c2ccccc2)CC(=O)N1.
What is the InChIKey of (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The InChIKey is HVIIOAJZRGDWQM-CHWHLMNKSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-7-5-6-10-20(18-11-12-21-22(13-18)30-15-29-21)26-24(28)19(14-23(27)25-16)17-8-3-2-4-9-17/h2-6,8-9,11-13,16,19-20H,7,10,14-15H2,1H3,(H,25,27)(H,26,28)/b6-5-/t16-,19-,20+/m1/s1.
What are the key properties of (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione?
(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione has a molecular weight of 406.48 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione is sourced from PubChem (CID 71760565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).