[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate

C31H42N2O2 — CID 42624889

IUPAC[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C)cc6C)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H42N2O2/c1-18-7-10-28(19(2)15-18)33-20(3)29-27(32-33)17-26-24-9-8-22-16-23(35-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h7-8,10,15,20,23-26,29H,9,11-14,16-17H2,1-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m0/s1
InChIKeyGKUXLPLPYFRQBU-SKXCJUQPSA-N
MW474.69 g/mol
LogP6.99
Rot. Bonds2

About [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate

[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate (PubChem CID 42624889) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
PubChem CID42624889
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C)cc6C)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H42N2O2/c1-18-7-10-28(19(2)15-18)33-20(3)29-27(32-33)17-26-24-9-8-22-16-23(35-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h7-8,10,15,20,23-26,29H,9,11-14,16-17H2,1-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m0/s1
InChIKeyGKUXLPLPYFRQBU-SKXCJUQPSA-N
XLogP6.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The IUPAC name of [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate (CID 42624889) is [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate.
What is the SMILES notation for [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The canonical SMILES for [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C)cc6C)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The InChIKey is GKUXLPLPYFRQBU-SKXCJUQPSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-18-7-10-28(19(2)15-18)33-20(3)29-27(32-33)17-26-24-9-8-22-16-23(35-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h7-8,10,15,20,23-26,29H,9,11-14,16-17H2,1-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m0/s1.
What are the key properties of [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
[(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate has a molecular weight of 474.69 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate is sourced from PubChem (CID 42624889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).