(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene

C34H42N2 — CID 171348718

IUPAC(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
SMILESC/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(c5ccccc5)[C@H](c5ccccc5)[C@H]4C[C@@H]32)C1
InChIInChI=1S/C34H42N2/c1-4-23-17-19-33(2)25(21-23)15-16-27-29(33)18-20-34(3)30(27)22-28-31(24-11-7-5-8-12-24)36(35-32(28)34)26-13-9-6-10-14-26/h4-14,25,27-31H,15-22H2,1-3H3/b23-4+/t25-,27+,28+,29-,30-,31+,33-,34-/m0/s1
InChIKeyATHIPXCJRKZXGK-QYJRBKFISA-N
MW478.72 g/mol
LogP8.82
Rot. Bonds2

About (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene

(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene (PubChem CID 171348718) has the molecular formula C34H42N2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
PubChem CID171348718
Molecular FormulaC34H42N2
Molecular Weight478.72 g/mol
Exact Mass478.33
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
SMILESC/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(c5ccccc5)[C@H](c5ccccc5)[C@H]4C[C@@H]32)C1
InChIInChI=1S/C34H42N2/c1-4-23-17-19-33(2)25(21-23)15-16-27-29(33)18-20-34(3)30(27)22-28-31(24-11-7-5-8-12-24)36(35-32(28)34)26-13-9-6-10-14-26/h4-14,25,27-31H,15-22H2,1-3H3/b23-4+/t25-,27+,28+,29-,30-,31+,33-,34-/m0/s1
InChIKeyATHIPXCJRKZXGK-QYJRBKFISA-N
XLogP8.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene (CID 171348718) is (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene is C/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(c5ccccc5)[C@H](c5ccccc5)[C@H]4C[C@@H]32)C1.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?
The InChIKey is ATHIPXCJRKZXGK-QYJRBKFISA-N. The full InChI is InChI=1S/C34H42N2/c1-4-23-17-19-33(2)25(21-23)15-16-27-29(33)18-20-34(3)30(27)22-28-31(24-11-7-5-8-12-24)36(35-32(28)34)26-13-9-6-10-14-26/h4-14,25,27-31H,15-22H2,1-3H3/b23-4+/t25-,27+,28+,29-,30-,31+,33-,34-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?
(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene has a molecular weight of 478.72 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene is sourced from PubChem (CID 171348718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).